Canonical Smiles : CC1(C=CC23C1CCC(C2)(CCC3)C)C
Inchi Key : MKZIRHIVARSBHI-AEGPPILISA-N
IUPAC : (1S,5S,8S)-4,4,8-trimethyltricyclo[6.3.1.01,5]dodec-2-ene
Pubchem ID : 10102
Smiles : CC1(C=CC23C1CCC(C2)(CCC3)C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 239.69
Density : 0.852
nHA : 0
nHD : 0
nRot : 0
nRing : 3
Max Ring : 11
nHet: 0
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 3
TPSA : 0
logS : -5.293
logP: 5.12
logD7.4 : 4.459
ABSORPTION
Caco-2 Permeability : -4.687
MDCK Permeability : 0.0000111227
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.006
F20% : 0.006
F30% : 0.519
DISTRIBUTION
PPB : 0.951682
VD : 1.33
BBB Penetration : 0.202
Fu : 0.0620806
METABOLISM
CYP 1A2 inhibitor : 0.074
CYP 1A2 substrate : 0.728
CYP 2C19 inhibitor : 0.244
CYP 2C19 substrate : 0.904
CYP 2C9 inhibitor : 0.177
CYP 2C9 substrate : 0.646
CYP 2D6 inhibitor : 0.526
CYP 2D6 substrate : 0.539
CYP 3A4 inhibitor : 0.822
CYP 3A4 substrate : 0.231
|
|
MEDICINAL CHEMISTRY
QED : 0.507
SAscore : 5.621
Fsp : 0.867
MCE-18 : 70.571
NPscore : 3.179
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 : 0.294
DILI : 0.019
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.068
FDAMDD : 0.57
Skin Sensitization : 0.053
Carcinogencity : 0.039
Eye Corrosion : 0.399
Eye Irritation : 0.803
Respiratory Toxicity : 0.848
Bioconcentration Factor : 3.212
IGC50 : 4.177
LC50FM : 4.746
LC50DM : 5.574
NR-AR : 0.01
NR-AR-LBD: 0.004
NR-AhR : 0.003
NR-Aromatase : 0.794
NR-ER : 0.13
NR-ER-LBD : 0.111
NR-PPAR-gamma : 0.009
SR-ARE : 0.06
SR-ATAD5 : 0.006
SR-HSE : 0.023
SR-MMP : 0.814
SR-p53 : 0.014
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 : 1.072
t1/2 : 0.083
|