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Cc1ccc(C(C)C)cc2c(C)ccc1-2
Cc1ccc(C(C)C)cc2c(C)ccc1-2
Optimized 10
Cc1ccc(C(C)C)ccc(C)c2c(C)ccc(C(C)C)cc1-2
C23H30
MolWeight306.23
TPSA0.0
logP7.71
QED0.56
SAscore2.38
Similarity0.54
Cc1ccc(C(C)C)cc2c(C)cc3c(C(C)C)ccc(C)c1-n23
C23H29N
MolWeight319.23
TPSA4.93
logP7.72
QED0.49
SAscore2.55
Similarity0.45
Cc1ccc(C(C)C)cc2c(C)cc3c(C)cc4c(C(C)C)ccc(C)c4c3occ1-2
C30H34O
MolWeight410.26
TPSA13.14
logP8.91
QED0.32
SAscore2.7
Similarity0.43
CC(=O)c1ccc2c(C)ccc(C(C)C)cc-2c(C)ccc(C(C)C)cc2c(C)ccc(C)c2c1
C34H40O
MolWeight464.31
TPSA17.07
logP9.34
QED0.35
SAscore2.78
Similarity0.43
Cc1ccc(C(C)C)cc1Cc1ccc(C)c2cc(C(C)C)ccc12
C25H30
MolWeight330.23
TPSA0.0
logP8.31
QED0.47
SAscore2.18
Similarity0.43
CC(=O)c1ccc(C)ccc(C(C)C)ccc(C)c(O)c(C)cc1
C22H28O2
MolWeight324.21
TPSA37.3
logP6.21
QED0.69
SAscore2.2
Similarity0.42
CC1=CC=C(C(C)C)c2cc(C)cc3c(C)ccc(C(C)C)ccc(C)c1c23
C28H34
MolWeight370.27
TPSA0.0
logP8.29
QED0.5
SAscore3.22
Similarity0.39
Cc1ccc(C(C)C)ccc(C)c2c(C)ccc(cc1)C(C)(C)C(=O)N2
C24H31NO
MolWeight349.24
TPSA29.1
logP6.25
QED0.64
SAscore3.4
Similarity0.39
Cc1cc2c(C)ccc(C)c2cc(C(C)C)c(=O)n2c(C)ccc(C(C)C)cc1-2
C27H33NO
MolWeight387.26
TPSA22.0
logP7.22
QED0.46
SAscore2.97
Similarity0.38
Cc1ccc(C(C)C)c2cc(C)cc3c(C)ccc(C(C)C)ccc(C)c(c1)-c(=O)-n-3-2
C29H35NO
MolWeight413.27
TPSA20.31
logP8.35
QED0.41
SAscore3.86
Similarity0.37
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)198.31
???
Molecular Refractivity (MR)66.627
???
Volume208
???
Density0.953
???
pKa6.753
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing2
???
MaxRing10
???
nHet0
???
fChar0
???
nRig11
???
Flexibility0.091
???
Stereo Centers0
???
TPSA0.0
???
logS-5.481
???
logP4.532
???
Medicinal Chemistry
QED0.631
???
SAscore1.735
???
SCscore2.464
???
Fsp30.333
???
NPscore-0.122
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS1 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.881
???
MDCK Permeability-3.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD8.125
???
BBB Penetration+
???
Fu27.502%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.095
???
T1/20.157
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.174
???
IGC501.785
???
LC50FM5.78
???
LC50DM10.156
???
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---
???