BackBack |Pangu Molecule Optimizer
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
Optimized 10
COC1=CC(=O)C[C@@H](C)C12Oc1c(Cl)c(OC)cc(OC)c12
C16H17ClO5
MolWeight324.08
TPSA53.99
logP3.01
QED0.85
SAscore4.29
Similarity0.79
COC(=O)c1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(OC)=CC(=O)C[C@H]1C
C18H17ClO7
MolWeight380.07
TPSA88.13
logP2.3
QED0.74
SAscore4.24
Similarity0.78
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1OC2=O
C17H17ClO7
MolWeight368.07
TPSA80.29
logP2.18
QED0.6
SAscore4.39
Similarity0.77
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1CC2=O
C18H19ClO6
MolWeight366.09
TPSA71.06
logP2.67
QED0.82
SAscore4.42
Similarity0.77
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C(=O)C=C2OC
C20H21ClO7
MolWeight408.1
TPSA80.29
logP3.34
QED0.76
SAscore4.42
Similarity0.76
COC1=CC(=O)c2c(OC)cc(OC)c(Cl)c2O[C@]2(C1=O)C(OC)=CC(=O)C[C@H]2C
C21H21ClO8
MolWeight436.09
TPSA97.36
logP3.11
QED0.71
SAscore4.39
Similarity0.76
COC1=CC(=O)C[C@@H](C)[C@@]12NC(=O)c1c(OC)cc(OC)c(Cl)c1O2
C17H18ClNO6
MolWeight367.08
TPSA83.09
logP1.9
QED0.88
SAscore4.48
Similarity0.75
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C=CC2=O
C19H19ClO6
MolWeight378.09
TPSA71.06
logP3.0
QED0.8
SAscore4.45
Similarity0.74
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C(=O)C2OC
C19H21ClO7
MolWeight396.1
TPSA80.29
logP2.68
QED0.77
SAscore4.71
Similarity0.7
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1-c1ccccc12
C22H21ClO5
MolWeight400.11
TPSA53.99
logP4.5
QED0.74
SAscore4.12
Similarity0.7
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)352.07
???
Molecular Refractivity (MR)86.13
???
Volume329.05
???
Density1.07
???
Check Acidbase
???
nHA6
???
nHD0
???
nRot3
???
nRing3
???
MaxRing9
???
nHet7
???
fChar0
???
nRig18
???
Flexibility0.17
???
Stereo Centers2
???
TPSA71.06
???
logS-4.515
???
logP2.691
???
Medicinal Chemistry
QED0.83
???
SAscore4.19
???
SCscore2.729
???
Fsp30.41
???
NPscore1.95
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.479
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB77.889%
???
VD1.299
???
BBB Penetration---
???
Fu17.255%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL2.746
???
T1/20.997
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.71
???
IGC50-0.036
???
LC50FM5.748
???
LC50DM6.0
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???