Canonical Smiles : Cc1=Cc=Cc=C1C(C)C
Inchi Key : Wwrcmnkatxzara-Uhfffaoysa-N
IUPAC : 1-Methyl-2-Propan-2-Ylbenzene
Pubchem ID : 10703
Smiles : Cc1ccccc1C(C)C
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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 : -3.653
logP: 3.838
logD7.4 : 3.928
ABSORPTION
Caco-2 Permeability : -4.307
MDCK Permeability : 0.0000228656
Pgp-inhibitor : 0.004
Pgp-substrate : 0.016
HIA : 0.005
F20% : 0.297
F30% : 0.959
DISTRIBUTION
PPB : 0.94931
VD : 2.566
BBB Penetration : 0.72
Fu : 0.0583002
METABOLISM
CYP 1A2 inhibitor : 0.931
CYP 1A2 substrate : 0.934
CYP 2C19 inhibitor : 0.69
CYP 2C19 substrate : 0.904
CYP 2C9 inhibitor : 0.406
CYP 2C9 substrate : 0.492
CYP 2D6 inhibitor : 0.422
CYP 2D6 substrate : 0.795
CYP 3A4 inhibitor : 0.117
CYP 3A4 substrate : 0.488
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MEDICINAL CHEMISTRY
QED : 0.553
SAscore : 1.396
Fsp : 0.4
MCE-18 : 6
NPscore : -0.658
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 : 0.016
H-HT : 0.03
DILI : 0.172
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.082
FDAMDD : 0.05
Skin Sensitization : 0.132
Carcinogencity : 0.456
Eye Corrosion : 0.959
Eye Irritation : 0.994
Respiratory Toxicity : 0.035
Bioconcentration Factor : 2.231
IGC50 : 3.598
LC50FM : 4.033
LC50DM : 4.107
NR-AR : 0.018
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.005
NR-ER : 0.235
NR-ER-LBD : 0.036
NR-PPAR-gamma : 0.002
SR-ARE : 0.015
SR-ATAD5 : 0.004
SR-HSE : 0.016
SR-MMP : 0.008
SR-p53 : 0.002
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 : 6.759
t1/2 : 0.356
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