Canonical Smiles : CC1CCC2C(C2(C)C)C3=C(CCC13)C
Inchi Key : SPCXZDDGSGTVAW-XIDUGBJDSA-N
IUPAC : (1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
Pubchem ID : 15560276
Smiles : CC1=C2C(CC1)C(C)CCC1C2C1(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 : 11
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 4
TPSA : 0
logS : -6.425
logP: 5.1
logD7.4 : 4.593
ABSORPTION
Caco-2 Permeability : -4.587
MDCK Permeability : 0.0000158258
Pgp-inhibitor : 0.032
Pgp-substrate : 0
HIA : 0.004
F20% : 0.026
F30% : 0.366
DISTRIBUTION
PPB : 0.977287
VD : 4.672
BBB Penetration : 0.831
Fu : 0.0216127
METABOLISM
CYP 1A2 inhibitor : 0.315
CYP 1A2 substrate : 0.678
CYP 2C19 inhibitor : 0.3
CYP 2C19 substrate : 0.916
CYP 2C9 inhibitor : 0.363
CYP 2C9 substrate : 0.771
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.206
CYP 3A4 inhibitor : 0.368
CYP 3A4 substrate : 0.434
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MEDICINAL CHEMISTRY
QED : 0.513
SAscore : 4.036
Fsp : 0.867
MCE-18 : 47.571
NPscore : 2.686
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 : 0.008
H-HT : 0.174
DILI : 0.432
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.483
FDAMDD : 0.338
Skin Sensitization : 0.048
Carcinogencity : 0.048
Eye Corrosion : 0.023
Eye Irritation : 0.089
Respiratory Toxicity : 0.919
Bioconcentration Factor : 3.263
IGC50 : 4.796
LC50FM : 5.861
LC50DM : 6.647
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.004
NR-ER : 0.208
NR-ER-LBD : 0.627
NR-PPAR-gamma : 0.003
SR-ARE : 0.017
SR-ATAD5 : 0.003
SR-HSE : 0.791
SR-MMP : 0.865
SR-p53 : 0.005
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 : 11.327
t1/2 : 0.015
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