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COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
Optimized 10
COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@H]2[C@H]1O
C21H27NO3
MolWeight341.2
TPSA72.55
logP2.76
QED0.81
SAscore4.16
Similarity0.88
COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]2[C@H]1N
C21H28N2O2
MolWeight340.22
TPSA78.34
logP2.5
QED0.81
SAscore4.21
Similarity0.88
COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]1[C@H]2O
C21H27NO3
MolWeight341.2
TPSA72.55
logP2.64
QED0.81
SAscore4.81
Similarity0.8
COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H]12
C18H23NO2
MolWeight285.17
TPSA52.32
logP3.14
QED0.91
SAscore3.65
Similarity0.75
COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]2[C@H]1C1C=CCC1
C26H33NO2
MolWeight391.25
TPSA52.32
logP5.11
QED0.7
SAscore4.46
Similarity0.74
COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]2[C@H]1c1ccoc1
C25H29NO3
MolWeight391.21
TPSA65.46
logP4.56
QED0.73
SAscore4.34
Similarity0.74
COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@H]2[C@H]1c1ccn(C)n1
C25H31N3O2
MolWeight405.24
TPSA70.14
logP3.68
QED0.77
SAscore4.38
Similarity0.72
COc1cc2c(cc1C(N)=O)CC[C@H]1C(=O)C[C@H]3CC=C[C@@]3(C)CC[C@H]21
C22H27NO3
MolWeight353.2
TPSA69.39
logP3.23
QED0.82
SAscore4.07
Similarity0.7
COc1cc2c(cc1C(N)=O)CC[C@H]1[CH]CC[C@H]3CC=C[C@@]3(C)CC[C@H]21
C23H30NO2
MolWeight352.23
TPSA52.32
logP4.09
QED0.78
SAscore4.81
Similarity0.7
COc1cc2c(cc1C(N)=O)CC[C@H]1C(O)=CC[C@H]3CC=C[C@@]3(C)CC[C@H]21
C23H29NO3
MolWeight367.21
TPSA72.55
logP4.01
QED0.75
SAscore4.71
Similarity0.68
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)311.42
???
Molecular Refractivity (MR)90.652
???
Volume297
???
Density1.049
???
pKa7.496
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot2
???
nRing4
???
MaxRing17
???
nHet3
???
fChar0
???
nRig21
???
Flexibility0.095
???
Stereo Centers4
???
TPSA52.32
???
logS-4.446
???
logP3.816
???
Medicinal Chemistry
QED0.844
???
SAscore3.846
???
SCscore3.729
???
Fsp30.55
???
NPscore1.544
???
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 Permeability1.528
???
MDCK Permeability2.0e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB82.407%
???
VD4.971
???
BBB Penetration+
???
Fu3.931%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.063
???
T1/20.143
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.601
???
IGC500.401
???
LC50FM5.26
???
LC50DM9.721
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???