Canonical Smiles : CC(=CCCC1(C2CCC(=C)C1C2)C)C
Inchi Key : DGZBGCMPRYFWFF-SOUVJXGZSA-N
IUPAC : (1S,5S,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane
Pubchem ID : 12300069
Smiles : C=C1CCC2CC1C2(C)CCC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 245.61
Density : 0.831
nHA : 0
nHD : 0
nRot : 3
nRing : 3
Max Ring : 0
nHet: 0
fChar : 0
nRig : 10
Flexibility : 0.3
Stereo Centers : 3
TPSA : 0
logS : -5.573
logP: 5.288
logD7.4 : 4.603
ABSORPTION
Caco-2 Permeability : -4.466
MDCK Permeability : 0.0000131422
Pgp-inhibitor : 0.124
Pgp-substrate : 0
HIA : 0.003
F20% : 0.703
F30% : 0.038
DISTRIBUTION
PPB : 0.96066
VD : 2.199
BBB Penetration : 0.906
Fu : 0.0397977
METABOLISM
CYP 1A2 inhibitor : 0.604
CYP 1A2 substrate : 0.48
CYP 2C19 inhibitor : 0.31
CYP 2C19 substrate : 0.845
CYP 2C9 inhibitor : 0.312
CYP 2C9 substrate : 0.626
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.701
CYP 3A4 inhibitor : 0.16
CYP 3A4 substrate : 0.243
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MEDICINAL CHEMISTRY
QED : 0.583
SAscore : 4.773
Fsp : 0.733
MCE-18 : 32
NPscore : 3.451
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 : 0.017
H-HT : 0.567
DILI : 0.048
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.178
Skin Sensitization : 0.181
Carcinogencity : 0.087
Eye Corrosion : 0.14
Eye Irritation : 0.938
Respiratory Toxicity : 0.37
Bioconcentration Factor : 3.272
IGC50 : 4.644
LC50FM : 6.175
LC50DM : 6.258
NR-AR : 0.01
NR-AR-LBD: 0.004
NR-AhR : 0.004
NR-Aromatase : 0.008
NR-ER : 0.103
NR-ER-LBD : 0.553
NR-PPAR-gamma : 0.005
SR-ARE : 0.031
SR-ATAD5 : 0.004
SR-HSE : 0.26
SR-MMP : 0.234
SR-p53 : 0.005
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 : 16.946
t1/2 : 0.063
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