Canonical Smiles : CC(CCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CCO
Inchi Key : MCHQEVJMCLOQAZ-FPPGBKCQSA-N
IUPAC : (1R,2R,4aS,8aS)-1-[(3R)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Pubchem ID : 93501015
Smiles : CC(CCO)CCC1C(C)(O)CCC2C(C)(C)CCCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 310.29
Volume : 354.944
Density : 0.874
nHA : 2
nHD : 2
nRot : 5
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.455
Stereo Centers : 5
TPSA : 40.46
logS : -4.916
logP: 4.921
logD7.4 : 4.241
ABSORPTION
Caco-2 Permeability : -4.632
MDCK Permeability : 0.000011897
Pgp-inhibitor : 0.243
Pgp-substrate : 0
HIA : 0.004
F20% : 0.6
F30% : 0.677
DISTRIBUTION
PPB : 0.952074
VD : 1.332
BBB Penetration : 0.544
Fu : 0.038065
METABOLISM
CYP 1A2 inhibitor : 0.046
CYP 1A2 substrate : 0.404
CYP 2C19 inhibitor : 0.088
CYP 2C19 substrate : 0.926
CYP 2C9 inhibitor : 0.228
CYP 2C9 substrate : 0.826
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.345
CYP 3A4 inhibitor : 0.101
CYP 3A4 substrate : 0.174
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MEDICINAL CHEMISTRY
QED : 0.767
SAscore : 4.116
Fsp : 1
MCE-18 : 45
NPscore : 2.891
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 : 0.013
H-HT : 0.078
DILI : 0.016
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.223
Skin Sensitization : 0.356
Carcinogencity : 0.019
Eye Corrosion : 0.028
Eye Irritation : 0.573
Respiratory Toxicity : 0.705
Bioconcentration Factor : 2.548
IGC50 : 4.746
LC50FM : 5.273
LC50DM : 5.395
NR-AR : 0.009
NR-AR-LBD: 0.003
NR-AhR : 0.001
NR-Aromatase : 0.077
NR-ER : 0.267
NR-ER-LBD : 0.22
NR-PPAR-gamma : 0.005
SR-ARE : 0.072
SR-ATAD5 : 0.001
SR-HSE : 0.038
SR-MMP : 0.555
SR-p53 : 0.004
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 : 11.737
t1/2 : 0.12
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