Canonical Smiles : CC1=CC=C(C=C1)C(C)C
Inchi Key : HFPZCAJZSCWRBC-UHFFFAOYSA-N
IUPAC : 1-methyl-4-propan-2-ylbenzene
Pubchem ID : 7463
Smiles : Cc1ccc(C(C)C)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 134.11
Volume : 165.05
Density : 0.813
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 0
logS : -3.919
logP: 3.994
logD7.4 : 3.778
ABSORPTION
Caco-2 Permeability : -4.302
MDCK Permeability : 0.0000196375
Pgp-inhibitor : 0.011
Pgp-substrate : 0.005
HIA : 0.004
F20% : 0.211
F30% : 0.931
DISTRIBUTION
PPB : 0.943823
VD : 2.139
BBB Penetration : 0.728
Fu : 0.0608767
METABOLISM
CYP 1A2 inhibitor : 0.941
CYP 1A2 substrate : 0.944
CYP 2C19 inhibitor : 0.855
CYP 2C19 substrate : 0.864
CYP 2C9 inhibitor : 0.574
CYP 2C9 substrate : 0.61
CYP 2D6 inhibitor : 0.778
CYP 2D6 substrate : 0.755
CYP 3A4 inhibitor : 0.084
CYP 3A4 substrate : 0.62
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MEDICINAL CHEMISTRY
QED : 0.553
SAscore : 1.251
Fsp : 0.4
MCE-18 : 6
NPscore : -0.717
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.037
DILI : 0.201
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.079
FDAMDD : 0.048
Skin Sensitization : 0.159
Carcinogencity : 0.386
Eye Corrosion : 0.958
Eye Irritation : 0.993
Respiratory Toxicity : 0.03
Bioconcentration Factor : 2.386
IGC50 : 3.641
LC50FM : 4.072
LC50DM : 4.199
NR-AR : 0.009
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.004
NR-ER : 0.263
NR-ER-LBD : 0.022
NR-PPAR-gamma : 0.002
SR-ARE : 0.015
SR-ATAD5 : 0.004
SR-HSE : 0.014
SR-MMP : 0.007
SR-p53 : 0.001
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.38
t1/2 : 0.276
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