Canonical Smiles : CC1=CCC2C3C1C2(CCCC3(C)C)C
Inchi Key : HICYDYJTCDBHMZ-UHFFFAOYSA-N
IUPAC : 2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene
Pubchem ID : 520957
Smiles : CC1=CCC2C3C1C2(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 : 4
TPSA : 0
logS : -6.283
logP: 5.652
logD7.4 : 4.75
ABSORPTION
Caco-2 Permeability : -4.469
MDCK Permeability : 0.00000952822
Pgp-inhibitor : 0.009
Pgp-substrate : 0
HIA : 0.004
F20% : 0.51
F30% : 0.728
DISTRIBUTION
PPB : 0.968661
VD : 3.757
BBB Penetration : 0.47
Fu : 0.0418403
METABOLISM
CYP 1A2 inhibitor : 0.295
CYP 1A2 substrate : 0.63
CYP 2C19 inhibitor : 0.335
CYP 2C19 substrate : 0.913
CYP 2C9 inhibitor : 0.377
CYP 2C9 substrate : 0.78
CYP 2D6 inhibitor : 0.048
CYP 2D6 substrate : 0.707
CYP 3A4 inhibitor : 0.259
CYP 3A4 substrate : 0.271
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MEDICINAL CHEMISTRY
QED : 0.513
SAscore : 5.2
Fsp : 0.867
MCE-18 : 50.214
NPscore : 3.117
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 : 0.015
H-HT : 0.213
DILI : 0.053
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.443
FDAMDD : 0.422
Skin Sensitization : 0.186
Carcinogencity : 0.059
Eye Corrosion : 0.042
Eye Irritation : 0.473
Respiratory Toxicity : 0.499
Bioconcentration Factor : 3.217
IGC50 : 4.498
LC50FM : 5.044
LC50DM : 6.528
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.002
NR-Aromatase : 0.018
NR-ER : 0.134
NR-ER-LBD : 0.275
NR-PPAR-gamma : 0.002
SR-ARE : 0.024
SR-ATAD5 : 0.003
SR-HSE : 0.177
SR-MMP : 0.633
SR-p53 : 0.002
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 : 16.554
t1/2 : 0.048
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