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Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
Optimized 10
Oc1ccc2c(c1)[C@]13CCCCN(CC4CCC4)[C@H](C2)[C@]1(O)CCCC3
C23H33NO2
MolWeight355.25
TPSA43.7
logP4.38
QED0.84
SAscore4.35
Similarity0.87
Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CCC31CC1
C24H33NO2
MolWeight367.25
TPSA43.7
logP4.32
QED0.83
SAscore5.14
Similarity0.76
Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CCN(CC1CCC1)CC3
C28H42N2O2
MolWeight438.32
TPSA46.94
logP4.85
QED0.73
SAscore4.87
Similarity0.73
O=C1CCN(CC2CCC2)[C@@H]2Cc3ccc(O)cc3[C@]3(CCCC[C@@]23O)N1
C22H30N2O3
MolWeight370.23
TPSA72.8
logP2.01
QED0.75
SAscore4.67
Similarity0.72
O=C(O)CN1CCCCN(CC2CCC2)[C@@H]2Cc3ccc(O)cc3[C@]3(CCCC[C@@]23O)CC1
C27H40N2O4
MolWeight456.3
TPSA84.24
logP3.23
QED0.64
SAscore4.84
Similarity0.72
O=C1CN(CC2CCC2)[C@@H]2Cc3ccc(O)cc3[C@]13CCCC[C@@]23O
C21H27NO3
MolWeight341.2
TPSA60.77
logP2.15
QED0.87
SAscore4.71
Similarity0.71
Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CCN(CC1CCC1)C3
C27H40N2O2
MolWeight424.31
TPSA46.94
logP4.38
QED0.76
SAscore4.55
Similarity0.7
CN1CC[C@]23CCCC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
C17H23NO2
MolWeight273.17
TPSA43.7
logP2.46
QED0.76
SAscore4.39
Similarity0.68
Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)CCN(CC1CCC1)[C@@H]3CC2
C22H31NO2
MolWeight341.24
TPSA43.7
logP3.64
QED0.86
SAscore4.35
Similarity0.68
O=[SH](O)(O)OC1CN(CC2CCC2)[C@@H]2Cc3ccc(O)cc3[C@]13CCCC[C@@]23O
C21H31NO6S
MolWeight425.19
TPSA110.46
logP1.86
QED0.47
SAscore5.51
Similarity0.63
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)327.47
???
Molecular Refractivity (MR)94.226
???
Volume315
???
Density1.04
???
pKa8.389
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot2
???
nRing5
???
MaxRing12
???
nHet3
???
fChar0
???
nRig24
???
Flexibility0.083
???
Stereo Centers3
???
TPSA43.7
???
logS-2.511
???
logP3.366
???
Medicinal Chemistry
QED0.875
???
SAscore4.372
???
SCscore4.079
???
Fsp30.714
???
NPscore1.333
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.376
???
MDCK Permeability1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB78.648%
???
VD12.745
???
BBB Penetration+++
???
Fu22.542%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.013
???
T1/20.944
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.077
???
IGC500.466
???
LC50FM5.746
???
LC50DM8.616
???
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 Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???