Canonical Smiles : Cc1(Cccc2(C3C1C(C2=C)Cc3)C)C
Inchi Key : Pdsnlyselaiebu-Uhfffaoysa-N
IUPAC : 3,3,7-Trimethyl-8-Methylidenetricyclo[5.4.0.02,9]Undecane
Pubchem ID : 289151
Smiles : C=C1C2CCC3C2C(C)(C)CCCC13C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 239.69
Density : 0.852
nHA : 0
nHD : 0
nRot : 0
nRing : 3
Max Ring : 0
nHet: 0
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 4
TPSA : 0
logS : -6.606
logP: 5.175
logD7.4 : 4.759
ABSORPTION
Caco-2 Permeability : -4.658
MDCK Permeability : 0.0000125339
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.003
F20% : 0.008
F30% : 0.027
DISTRIBUTION
PPB : 0.893462
VD : 3.018
BBB Penetration : 0.816
Fu : 0.114973
METABOLISM
CYP 1A2 inhibitor : 0.277
CYP 1A2 substrate : 0.817
CYP 2C19 inhibitor : 0.292
CYP 2C19 substrate : 0.951
CYP 2C9 inhibitor : 0.315
CYP 2C9 substrate : 0.719
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.831
CYP 3A4 inhibitor : 0.245
CYP 3A4 substrate : 0.405
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MEDICINAL CHEMISTRY
QED : 0.513
SAscore : 5.258
Fsp : 0.867
MCE-18 : 51.571
NPscore : 3.052
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 : 0.025
H-HT : 0.264
DILI : 0.205
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.197
FDAMDD : 0.616
Skin Sensitization : 0.253
Carcinogencity : 0.072
Eye Corrosion : 0.01
Eye Irritation : 0.311
Respiratory Toxicity : 0.861
Bioconcentration Factor : 3.082
IGC50 : 4.174
LC50FM : 4.41
LC50DM : 5.537
NR-AR : 0.004
NR-AR-LBD: 0.003
NR-AhR : 0.001
NR-Aromatase : 0.105
NR-ER : 0.112
NR-ER-LBD : 0.344
NR-PPAR-gamma : 0.003
SR-ARE : 0.034
SR-ATAD5 : 0.006
SR-HSE : 0.162
SR-MMP : 0.545
SR-p53 : 0.012
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 : 11.093
t1/2 : 0.029
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