Canonical Smiles : CC(=CCCC1(C2CC3C1(C3C2)C)C)C
Inchi Key : KWFJIXPIFLVMPM-UHFFFAOYSA-N
IUPAC : 1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
Pubchem ID : 94164
Smiles : CC(=CCCC1(C2CC3C1(C3C2)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 239.69
Density : 0.852
nHA : 0
nHD : 0
nRot : 3
nRing : 4
Max Ring : 0
nHet: 0
fChar : 0
nRig : 10
Flexibility : 0.3
Stereo Centers : 3
TPSA : 0
logS : -6.148
logP: 5.403
logD7.4 : 4.826
ABSORPTION
Caco-2 Permeability : -4.499
MDCK Permeability : 0.0000117802
Pgp-inhibitor : 0.018
Pgp-substrate : 0
HIA : 0.004
F20% : 0.057
F30% : 0.617
DISTRIBUTION
PPB : 0.970925
VD : 3.589
BBB Penetration : 0.876
Fu : 0.0436554
METABOLISM
CYP 1A2 inhibitor : 0.362
CYP 1A2 substrate : 0.551
CYP 2C19 inhibitor : 0.525
CYP 2C19 substrate : 0.931
CYP 2C9 inhibitor : 0.413
CYP 2C9 substrate : 0.844
CYP 2D6 inhibitor : 0.051
CYP 2D6 substrate : 0.269
CYP 3A4 inhibitor : 0.303
CYP 3A4 substrate : 0.256
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MEDICINAL CHEMISTRY
QED : 0.597
SAscore : 5.212
Fsp : 0.867
MCE-18 : 47.5
NPscore : 3.1
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.541
DILI : 0.035
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.05
Skin Sensitization : 0.383
Carcinogencity : 0.076
Eye Corrosion : 0.357
Eye Irritation : 0.921
Respiratory Toxicity : 0.68
Bioconcentration Factor : 3.256
IGC50 : 4.129
LC50FM : 4.987
LC50DM : 6.207
NR-AR : 0.009
NR-AR-LBD: 0.004
NR-AhR : 0.002
NR-Aromatase : 0.015
NR-ER : 0.189
NR-ER-LBD : 0.456
NR-PPAR-gamma : 0.004
SR-ARE : 0.044
SR-ATAD5 : 0.003
SR-HSE : 0.233
SR-MMP : 0.483
SR-p53 : 0.003
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 : 19.1
t1/2 : 0.048
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