Canonical Smiles : CC1=CC=C(CC1)C(=C)C
Inchi Key : XNMPFDIYAMOYRM-UHFFFAOYSA-N
IUPAC : 1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene
Pubchem ID : 176983
Smiles : C=C(C)C1=CC=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 : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 0
logS : -3.177
logP: 3.158
logD7.4 : 2.221
ABSORPTION
Caco-2 Permeability : -4.434
MDCK Permeability : 0.0000128118
Pgp-inhibitor : 0.009
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.847241
VD : 2.517
BBB Penetration : 0.366
Fu : 0.237429
METABOLISM
CYP 1A2 inhibitor : 0.783
CYP 1A2 substrate : 0.909
CYP 2C19 inhibitor : 0.356
CYP 2C19 substrate : 0.893
CYP 2C9 inhibitor : 0.356
CYP 2C9 substrate : 0.352
CYP 2D6 inhibitor : 0.345
CYP 2D6 substrate : 0.824
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.376
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MEDICINAL CHEMISTRY
QED : 0.516
SAscore : 3.378
Fsp : 0.4
MCE-18 : 7.714
NPscore : 2.56
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 : 0.633
DILI : 0.029
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.061
FDAMDD : 0.238
Skin Sensitization : 0.949
Carcinogencity : 0.694
Eye Corrosion : 0.933
Eye Irritation : 0.983
Respiratory Toxicity : 0.578
Bioconcentration Factor : 1.541
IGC50 : 2.63
LC50FM : 4.13
LC50DM : 4.194
NR-AR : 0.014
NR-AR-LBD: 0.002
NR-AhR : 0.054
NR-Aromatase : 0.004
NR-ER : 0.075
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.004
SR-ARE : 0.173
SR-ATAD5 : 0.01
SR-HSE : 0.206
SR-MMP : 0.015
SR-p53 : 0.01
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 : 1.271
t1/2 : 0.713
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