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C1=CC(CC2c3ccccc3-c3ccccc32)C=C1
C1=CC(CC2c3ccccc3-c3ccccc32)C=C1
Optimized 10
O=C1c2ccccc2-c2ccccc2C1CC1C=CC=C1
C20H16O
MolWeight272.35
TPSA17.07
logP4.77
QED0.77
SAscore3.06
Similarity0.78
O=C(O)C1=CC(CC2c3ccccc3-c3ccccc32)C=C1
C20H16O2
MolWeight288.35
TPSA37.3
logP4.39
QED0.91
SAscore3.14
Similarity0.66
C1=CC(CC2CCC(Cc3ccccc3)c3ccccc32)C=C1
C23H24
MolWeight300.45
TPSA0.0
logP6.02
QED0.65
SAscore3.4
Similarity0.56
CCc1ccccc1CC1c2ccccc2-c2ccccc21
C22H20
MolWeight284.4
TPSA0.0
logP5.6
QED0.59
SAscore1.94
Similarity0.54
O=C1OC2=CN(C=CC2)C1CC1c2ccccc2-c2ccccc21
C21H17NO2
MolWeight315.37
TPSA29.54
logP4.17
QED0.78
SAscore4.58
Similarity0.54
CN1CC(CC2c3ccccc3-c3ccccc32)CC1(C)C
C21H25N
MolWeight291.44
TPSA3.24
logP4.92
QED0.76
SAscore3.05
Similarity0.54
CC1C=CC(c2ccc(CC3c4ccccc4-c4ccccc43)cc2)O1
C25H22O
MolWeight338.45
TPSA9.23
logP6.06
QED0.53
SAscore3.18
Similarity0.52
COC1=CC(NCC2c3ccccc3-c3ccccc32)C=C1C
C21H21NO
MolWeight303.41
TPSA21.26
logP4.25
QED0.91
SAscore3.31
Similarity0.51
CC1=C(CC2c3ccccc3-c3ccccc32)C=CC(C)(C)O1
C22H22O
MolWeight302.42
TPSA9.23
logP5.83
QED0.68
SAscore2.76
Similarity0.5
Cc1cnccc1CNC1c2ccccc2-c2ccccc21
C20H18N2
MolWeight286.38
TPSA24.92
logP4.25
QED0.78
SAscore2.19
Similarity0.47
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)244.34
???
Molecular Refractivity (MR)80.108
???
Volume237
???
Density1.031
???
pKa7.705
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing4
???
MaxRing13
???
nHet0
???
fChar0
???
nRig20
???
Flexibility0.1
???
Stereo Centers0
???
TPSA0.0
???
logS-6.431
???
logP4.931
???
Medicinal Chemistry
QED0.702
???
SAscore2.534
???
SCscore1.94
???
Fsp30.158
???
NPscore0.3
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability2.011
???
MDCK Permeability1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.085%
???
VD23.16
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL1.846
???
T1/20.015
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.983
???
IGC502.015
???
LC50FM6.561
???
LC50DM10.237
???
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---
???