Canonical Smiles : Cc1Ccc2C13Ccc(C3)C(=C)C2(C)C
Inchi Key : Rfsybmdoyobtcl-Zgfbfqlvsa-N
IUPAC : (1S,2S,5S,8R)-2,6,6-Trimethyl-7-Methylidenetricyclo[6.2.1.01,5]Undecane
Pubchem ID : 73950880
Smiles : C=C1C2CCC3(C2)C(C)CCC3C1(C)C
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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 : 10
nHet: 0
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 4
TPSA : 0
logS : -5.788
logP: 4.888
logD7.4 : 4.427
ABSORPTION
Caco-2 Permeability : -4.661
MDCK Permeability : 0.0000173741
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.004
F20% : 0.01
F30% : 0.056
DISTRIBUTION
PPB : 0.893913
VD : 2.095
BBB Penetration : 0.88
Fu : 0.118939
METABOLISM
CYP 1A2 inhibitor : 0.235
CYP 1A2 substrate : 0.725
CYP 2C19 inhibitor : 0.269
CYP 2C19 substrate : 0.937
CYP 2C9 inhibitor : 0.251
CYP 2C9 substrate : 0.754
CYP 2D6 inhibitor : 0.083
CYP 2D6 substrate : 0.899
CYP 3A4 inhibitor : 0.276
CYP 3A4 substrate : 0.29
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MEDICINAL CHEMISTRY
QED : 0.513
SAscore : 5.54
Fsp : 0.867
MCE-18 : 70.571
NPscore : 3.25
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 : 0.01
H-HT : 0.166
DILI : 0.068
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.07
FDAMDD : 0.701
Skin Sensitization : 0.102
Carcinogencity : 0.076
Eye Corrosion : 0.092
Eye Irritation : 0.885
Respiratory Toxicity : 0.909
Bioconcentration Factor : 3.163
IGC50 : 4.569
LC50FM : 5.123
LC50DM : 5.072
NR-AR : 0.033
NR-AR-LBD: 0.006
NR-AhR : 0.002
NR-Aromatase : 0.129
NR-ER : 0.072
NR-ER-LBD : 0.659
NR-PPAR-gamma : 0.015
SR-ARE : 0.035
SR-ATAD5 : 0.009
SR-HSE : 0.053
SR-MMP : 0.471
SR-p53 : 0.03
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 : 8.735
t1/2 : 0.041
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