Canonical Smiles : CC1([C@]23[C@@](CCC1)([C@H](C(=CC2)C)C3)C)C
Inchi Key : XRDHEPAYTVHOPC-QEJZJMRPSA-N
IUPAC : (1S,6S,7S)-2,2,6,8-tetramethyltricyclo[5.3.1.01,6]undec-8-ene
Pubchem ID : 91416189
Smiles : CC1=CC[C@@]23C[C@@H]1[C@]2(C)CCCC3(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 : 4
Max Ring : 0
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 3
TPSA : 0
logS : -4.8
logP: 5.539
logD7.4 : 3.833
ABSORPTION
Caco-2 Permeability : -4.537
MDCK Permeability : 0.0000176722
Pgp-inhibitor : 0.021
Pgp-substrate : 0
HIA : 0.007
F20% : 0.906
F30% : 0.943
DISTRIBUTION
PPB : 0.935181
VD : 2.482
BBB Penetration : 0.106
Fu : 0.0831077
METABOLISM
CYP 1A2 inhibitor : 0.671
CYP 1A2 substrate : 0.658
CYP 2C19 inhibitor : 0.523
CYP 2C19 substrate : 0.922
CYP 2C9 inhibitor : 0.276
CYP 2C9 substrate : 0.299
CYP 2D6 inhibitor : 0.066
CYP 2D6 substrate : 0.126
CYP 3A4 inhibitor : 0.778
CYP 3A4 substrate : 0.533
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MEDICINAL CHEMISTRY
QED : 0.507
SAscore : 5.543
Fsp : 0.867
MCE-18 : 72.857
NPscore : 2.682
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 : 0.143
H-HT : 0.493
DILI : 0.026
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.622
FDAMDD : 0.634
Skin Sensitization : 0.367
Carcinogencity : 0.914
Eye Corrosion : 0.924
Eye Irritation : 0.952
Respiratory Toxicity : 0.956
Bioconcentration Factor : 2.179
IGC50 : 3.097
LC50FM : 3.619
LC50DM : 5.314
NR-AR : 0.825
NR-AR-LBD: 0.268
NR-AhR : 0.001
NR-Aromatase : 0.262
NR-ER : 0.231
NR-ER-LBD : 0.28
NR-PPAR-gamma : 0.004
SR-ARE : 0.044
SR-ATAD5 : 0.048
SR-HSE : 0.135
SR-MMP : 0.442
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 : 18.306
t1/2 : 0.054
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