Pangu Molecule Optimizer: C25H32ClFO5

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C

Optimized 10

CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]1CCC1=CC(=O)C=C[C@@]12C

C20H25ClO4

MolWeight

364.14

TPSA

60.44

logP

3.08

QED

0.56

SAscore

4.63

Similarity

0.59

CCC(=O)O[C](C(=O)CCl)[C@@H](C)C[C@@H]1C[C@H](O)[C@@]2(F)[C@H]1CCC1=CC(=O)C=C[C@@]12C

C23H29ClFO5

MolWeight

439.17

TPSA

80.67

logP

2.94

QED

0.48

SAscore

5.01

Similarity

0.56

CCC(=O)O[C@]1(C(=O)CCl)C(=O)[C@]2(C)[C@H]([CH]C[C@@H]1C)CCC1=CC(=O)C=C[C@@]12C

C23H28ClO5

MolWeight

419.16

TPSA

77.51

logP

2.09

QED

0.39

SAscore

5.05

Similarity

0.53

CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[CH][CH]C2CC3=CC(=O)C=C[C@]3(C)[C@]21C

C22H27ClO4

MolWeight

390.16

TPSA

60.44

logP

2.92

QED

0.54

SAscore

5.09

Similarity

0.53

CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[CH]CCC3=CC(=O)C=C[C@]321

C19H22ClO4

MolWeight

349.12

TPSA

60.44

logP

2.24

QED

0.58

SAscore

5.31

Similarity

0.52

CCC(=O)O[C@@]1(C(=O)CCl)OC(=O)[C@@]2(F)[C@H]([CH]C[C@@H]1C)CCC1=CC(=O)C=C[C@@]12C

C22H25ClFO6

MolWeight

439.13

TPSA

86.74

logP

2.24

QED

0.49

SAscore

5.15

Similarity

0.52

CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)C(=O)C[C@@]21O

C19H25ClO6

MolWeight

384.13

TPSA

97.74

logP

1.29

QED

0.45

SAscore

4.76

Similarity

0.5

CCC(=O)O[C@@]1(C(=O)CCl)C2=C[C@H]1C[CH][C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@@]21F

C22H23ClFO4

MolWeight

405.13

TPSA

60.44

logP

2.44

QED

0.4

SAscore

5.91

Similarity

0.5

CCC(=O)O[C@]1(C(=O)CCl)[C@@H]2C[CH]CC3=CC(=O)C=C[C@@]31C2

C17H18ClO4

MolWeight

321.09

TPSA

60.44

logP

1.95

QED

0.59

SAscore

5.85

Similarity

0.46

CCC(=O)O[C](C(=O)CCl)[C@H]1C=C(O)[C@@]2(F)[C@H]([CH]C1)CCC1=CC(=O)C=C[C@@]12C

C22H24ClFO5

MolWeight

422.13

TPSA

80.67

logP

3.08

QED

0.53

SAscore

5.18

Similarity

0.43

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	466.98	???
Molecular Refractivity (MR)	117.743	???
Volume	409	???
Density	1.142	???
pKa	5.738	???
Check Acid	base	???
nHA	5	???
nHD	1	???
nRot	4	???
nRing	4	???
MaxRing	17	???
nHet	7	???
fChar	0	???
nRig	23	???
Flexibility	0.174	???
Stereo Centers	8	???
TPSA	80.67	???
logS	-5.19	???
logP	4.103	???
Medicinal Chemistry
QED	0.498	???
SAscore	4.765	???
SCscore	4.498	???
Fsp³	0.72	???
NPscore	1.953	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	2 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.89	???
MDCK Permeability	-4.2e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	+	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	88.595%	???
VD	1.852	???
BBB Penetration	+++	???
Fu	0.932%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	+++	???
Excretion
CL	1.771	???
T_1/2	0.954	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	---	???
AMES Toxicity	--	???
FDAMDD	+++	???
Skin Sensitization	---	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.468	???
IGC₅₀	1.842	???
LC₅₀FM	6.897	???
LC₅₀DM	7.688	???
Tox21 Pathway
NR-AR	+++	???
NR-AR-LBD	+++	???
NR-AhR	++	???
NR-Aromatase	--	???
NR-ER	---	???
NR-ER-LBD	---	???
NR-PPAR-gamma	---	???
SR-ARE	--	???
SR-ATAD5	---	???
SR-HSE	---	???
SR-MMP	++	???
SR-p53	---	???
Toxicophore Rules
Acute Toxicity Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	5 alert(s)	???
NonGenotoxic Carcinogenicity Rule	2 alert(s)	???
Skin Sensitization Rule	8 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	4 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???