Canonical Smiles : Ccc(C)Ccc1(C(Ccc2(C1Cccc2C)C)C)C
Inchi Key : Ukxncrftoxskte-Uhblesbasa-N
IUPAC : (1S,4Ar,5R,6S,8Ar)-1,5,6,8A-Tetramethyl-5-[(3R)-3-Methylpentyl]-1,2,3,4,4A,6,7,8-Octahydronaphthalene
Pubchem ID : 182677
Smiles : CCC(C)CCC1(C)C(C)CCC2(C)C(C)CCCC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.3
Volume : 337.363
Density : 0.825
nHA : 0
nHD : 0
nRot : 4
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0.364
Stereo Centers : 6
TPSA : 0
logS : -6.838
logP: 7.031
logD7.4 : 5.779
ABSORPTION
Caco-2 Permeability : -4.69
MDCK Permeability : 0.00000732076
Pgp-inhibitor : 0.154
Pgp-substrate : 0
HIA : 0.005
F20% : 0.398
F30% : 0.904
DISTRIBUTION
PPB : 0.987676
VD : 2.326
BBB Penetration : 0.556
Fu : 0.0179368
METABOLISM
CYP 1A2 inhibitor : 0.139
CYP 1A2 substrate : 0.503
CYP 2C19 inhibitor : 0.18
CYP 2C19 substrate : 0.945
CYP 2C9 inhibitor : 0.17
CYP 2C9 substrate : 0.533
CYP 2D6 inhibitor : 0.062
CYP 2D6 substrate : 0.566
CYP 3A4 inhibitor : 0.3
CYP 3A4 substrate : 0.33
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MEDICINAL CHEMISTRY
QED : 0.537
SAscore : 4.082
Fsp : 1
MCE-18 : 40
NPscore : 2.43
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.032
DILI : 0.04
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.17
Skin Sensitization : 0.612
Carcinogencity : 0.015
Eye Corrosion : 0.911
Eye Irritation : 0.889
Respiratory Toxicity : 0.483
Bioconcentration Factor : 3.06
IGC50 : 5.268
LC50FM : 6.114
LC50DM : 6.384
NR-AR : 0.009
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.013
NR-ER : 0.342
NR-ER-LBD : 0.515
NR-PPAR-gamma : 0.005
SR-ARE : 0.023
SR-ATAD5 : 0.001
SR-HSE : 0.144
SR-MMP : 0.224
SR-p53 : 0.001
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 : 15.134
t1/2 : 0.056
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