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C1=[SH]Cc2[o+]cc3c(c2CC1)CCC3
C1=[SH]Cc2[o+]cc3c(c2CC1)CCC3
Optimized 10
C1=[O+]c2c3c(cc(-c4ccncc4)c2CC1)CCC3
C17H16NO+
MolWeight250.32
TPSA24.19
logP3.63
QED0.56
SAscore3.36
Similarity0.32
O=C1CCC=C1C/C=C/c1c2cc3c(c1CC2)CCC3
C19H20O
MolWeight264.37
TPSA17.07
logP3.97
QED0.81
SAscore3.95
Similarity0.31
CC1CCCN2Cc3ccc4c(c3CC[C@@H]12)CCC4
C18H25N
MolWeight255.4
TPSA3.24
logP3.72
QED0.68
SAscore3.21
Similarity0.31
C=C(C#N)CC1=[O+]c2c(CC)cc3c(c2CC1)CCC3
C18H20NO+
MolWeight266.36
TPSA35.09
logP3.97
QED0.6
SAscore3.89
Similarity0.29
N=C(O)C1(F)CCc2cc3cc(c2CC1)CCC3
C15H18FNO
MolWeight247.31
TPSA44.08
logP3.3
QED0.45
SAscore4.63
Similarity0.27
CC1=NC(=O)CSc2cc3c(cc2CC1)CCC3
C15H17NOS
MolWeight259.37
TPSA29.43
logP3.2
QED0.72
SAscore3.38
Similarity0.25
CC[CH-]C1Cc2c(cc3c(c2OC)CCC3)C=[SH][C@H]1C
C18H25OS-
MolWeight289.46
TPSA9.23
logP3.98
QED0.5
SAscore5.04
Similarity0.25
C1=COCc2cnc3c(c2CC1)CC1(CCCO1)C3
C16H19NO2
MolWeight257.33
TPSA31.35
logP2.71
QED0.72
SAscore4.61
Similarity0.25
OC1=NCc2[o+]cc(cc2C2CCSCC2)CC1
C14H18NO2S+
MolWeight264.37
TPSA43.89
logP3.57
QED0.79
SAscore5.37
Similarity0.25
O=S1(=O)CCC2=C(NCc3ccc4c(c3)CCC4)CC21
C16H19NO2S
MolWeight289.4
TPSA46.17
logP2.11
QED0.93
SAscore3.6
Similarity0.23
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)207.32
???
Molecular Refractivity (MR)62.215
???
Volume190
???
Density1.091
???
pKa8.767
???
Check Acidbase
???
nHA0
???
nHD1
???
nRot0
???
nRing3
???
MaxRing14
???
nHet2
???
fChar1
???
nRig16
???
Flexibility0.0
???
Stereo Centers0
???
TPSA11.3
???
logS-4.694
???
logP2.763
???
Medicinal Chemistry
QED0.391
???
SAscore4.902
???
SCscore3.352
???
Fsp30.5
???
NPscore0.281
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.872
???
MDCK Permeability-3.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB77.094%
???
VD4.733
???
BBB Penetration-
???
Fu39.381%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.351
???
T1/20.001
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI--
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.834
???
IGC502.192
???
LC50FM5.155
???
LC50DM9.724
???
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 Rule2 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???