Canonical Smiles : CC1COCC2=C(C(CC12)O)C
Inchi Key : ARNWFAZETRLOCG-UHFFFAOYSA-N
IUPAC : 4,7-dimethyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol
Pubchem ID : 5317459
Smiles : CC1=C2COCC(C)C2CC1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.12
Volume : 179.347
Density : 0.937
nHA : 2
nHD : 1
nRot : 0
nRing : 2
Max Ring : 9
nHet: 2
fChar : 0
nRig : 10
Flexibility : 0
Stereo Centers : 3
TPSA : 29.46
logS : -1.671
logP: 1.011
logD7.4 : 1.315
ABSORPTION
Caco-2 Permeability : -4.65
MDCK Permeability : 0.000016371
Pgp-inhibitor : 0
Pgp-substrate : 0.429
HIA : 0.007
F20% : 0.005
F30% : 0.007
DISTRIBUTION
PPB : 0.544461
VD : 1.393
BBB Penetration : 0.89
Fu : 0.322615
METABOLISM
CYP 1A2 inhibitor : 0.034
CYP 1A2 substrate : 0.186
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.789
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.147
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.589
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.352
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MEDICINAL CHEMISTRY
QED : 0.553
SAscore : 4.41
Fsp : 0.8
MCE-18 : 29.333
NPscore : 2.62
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.144
DILI : 0.611
AMES Toxicity : 0.282
Rat Oral Acute Toxicity : 0.106
FDAMDD : 0.727
Skin Sensitization : 0.194
Carcinogencity : 0.823
Eye Corrosion : 0.009
Eye Irritation : 0.631
Respiratory Toxicity : 0.471
Bioconcentration Factor : 0.884
IGC50 : 2.69
LC50FM : 3.236
LC50DM : 4.242
NR-AR : 0.019
NR-AR-LBD: 0.004
NR-AhR : 0.003
NR-Aromatase : 0.006
NR-ER : 0.167
NR-ER-LBD : 0.146
NR-PPAR-gamma : 0.003
SR-ARE : 0.034
SR-ATAD5 : 0.005
SR-HSE : 0.189
SR-MMP : 0.074
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.185
t1/2 : 0.432
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