Canonical Smiles : CC(C)C12CCC(=C)C1C2
Inchi Key : NDVASEGYNIMXJL-UHFFFAOYSA-N
IUPAC : 4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane
Pubchem ID : 18818
Smiles : C=C1CCC2(C(C)C)CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 161.767
Density : 0.842
nHA : 0
nHD : 0
nRot : 1
nRing : 2
Max Ring : 6
nHet: 0
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 2
TPSA : 0
logS : -3.657
logP: 3.274
logD7.4 : 3.483
ABSORPTION
Caco-2 Permeability : -4.4
MDCK Permeability : 0.0000230761
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.304
F30% : 0.02
DISTRIBUTION
PPB : 0.694501
VD : 1.169
BBB Penetration : 0.976
Fu : 0.292041
METABOLISM
CYP 1A2 inhibitor : 0.497
CYP 1A2 substrate : 0.384
CYP 2C19 inhibitor : 0.123
CYP 2C19 substrate : 0.9
CYP 2C9 inhibitor : 0.113
CYP 2C9 substrate : 0.398
CYP 2D6 inhibitor : 0.045
CYP 2D6 substrate : 0.744
CYP 3A4 inhibitor : 0.108
CYP 3A4 substrate : 0.273
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MEDICINAL CHEMISTRY
QED : 0.486
SAscore : 4.343
Fsp : 0.8
MCE-18 : 30.667
NPscore : 3.303
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 : 0.009
H-HT : 0.119
DILI : 0.155
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.088
FDAMDD : 0.156
Skin Sensitization : 0.059
Carcinogencity : 0.305
Eye Corrosion : 0.189
Eye Irritation : 0.976
Respiratory Toxicity : 0.305
Bioconcentration Factor : 2.874
IGC50 : 3.776
LC50FM : 4.337
LC50DM : 4.4
NR-AR : 0.019
NR-AR-LBD: 0.003
NR-AhR : 0.004
NR-Aromatase : 0.008
NR-ER : 0.081
NR-ER-LBD : 0.16
NR-PPAR-gamma : 0.003
SR-ARE : 0.022
SR-ATAD5 : 0.005
SR-HSE : 0.034
SR-MMP : 0.017
SR-p53 : 0.009
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 : 11.198
t1/2 : 0.194
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