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COC(=O)C1CC2(Cc3ccccc3)CC2N1
COC(=O)C1CC2(Cc3ccccc3)CC2N1
Optimized 10
CCCCC(=O)C1CC2(Cc3ccccc3)C[C@@H]2N1
C17H23NO
MolWeight257.38
TPSA29.1
logP3.11
QED0.85
SAscore3.78
Similarity0.68
COC(=O)C1CC2(Cc3ccccc3)CC2NC(=O)S1
C15H17NO3S
MolWeight291.37
TPSA55.4
logP2.38
QED0.87
SAscore3.96
Similarity0.66
COC(=O)C1CC2(Cc3ccccc3)CC2C1N
C15H19NO2
MolWeight245.32
TPSA52.32
logP1.76
QED0.82
SAscore3.84
Similarity0.61
CCN1CC2(Cc3ccccc3)CC2CC1C(=O)OC
C17H23NO2
MolWeight273.38
TPSA29.54
logP2.5
QED0.79
SAscore3.55
Similarity0.54
CC(=O)C1CC2(Cc3ccccc3)CC2C(C)C(=O)N1
C17H21NO2
MolWeight271.36
TPSA46.17
logP2.35
QED0.92
SAscore3.91
Similarity0.52
COC(=O)C1CC(Cc2ccccc2)(c2cscn2)N1
C15H16N2O2S
MolWeight288.37
TPSA51.22
logP2.12
QED0.88
SAscore3.69
Similarity0.51
COC(=O)C1CC(CCCc2ccccc2)(C2CC2O)N1
C17H23NO3
MolWeight289.38
TPSA58.56
logP1.66
QED0.78
SAscore3.72
Similarity0.51
COC(=O)C1CC2(C)CC2C(Cc2ccccc2)NC1O
C17H23NO3
MolWeight289.38
TPSA58.56
logP1.73
QED0.83
SAscore4.09
Similarity0.5
COC(=O)C1CC2N(C3CC3)CCC2(Cc2ccccc2)C1
C19H25NO2
MolWeight299.41
TPSA29.54
logP3.04
QED0.8
SAscore3.69
Similarity0.49
COC(=O)C1CN2CC(Cc3ccccc3)(C1)[C@@H](C)[C@@H](C)C2=O
C19H25NO3
MolWeight315.41
TPSA46.61
logP2.52
QED0.81
SAscore4.68
Similarity0.49
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)231.3
???
Molecular Refractivity (MR)64.541
???
Volume222
???
Density1.042
???
pKa8.773
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot3
???
nRing3
???
MaxRing6
???
nHet3
???
fChar0
???
nRig14
???
Flexibility0.214
???
Stereo Centers3
???
TPSA38.33
???
logS-2.2
???
logP1.523
???
Medicinal Chemistry
QED0.802
???
SAscore3.709
???
SCscore2.206
???
Fsp30.5
???
NPscore0.53
???
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 Permeability1.191
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB42.775%
???
VD2.836
???
BBB Penetration+++
???
Fu53.098%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.852
???
T1/20.936
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.634
???
IGC50-0.297
???
LC50FM3.698
???
LC50DM10.081
???
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---
???