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Details of : (4eta,5eta)-Aristol-1(10)-en-2-one
Canonical Smiles : CC1(C2C1CCC1=CC(CC(C21C)C)=O)C
Inchi Key : OHIBAYUTHVYXER-UHFFFAOYSA-N
IUPAC : 1,1,7,7a-tetramethyl-1,1a,2,3,6,7,7a,7b-octahydro-5H-cyclopropa[a]naphthalen-5-one
Pubchem ID :
Smiles : CC1CC(=O)C=C2CCC3C(C3(C)C)C21C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 245.844
Density : 0.887
nHA : 1
nHD : 0
nRot : 0
nRing : 3
Max Ring : 11
nHet: 1
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 4
TPSA : 17.07
logS : -4.784
logP: 3.218
logD7.4 : 3.306
ABSORPTION
Caco-2 Permeability : -4.757
MDCK Permeability : 0.0000219292
Pgp-inhibitor : 0.989
Pgp-substrate : 0
HIA : 0.003
F20% : 0.006
F30% : 0.081
DISTRIBUTION
PPB : 0.913079
VD : 0.569
BBB Penetration : 0.563
Fu : 0.0839371
METABOLISM
CYP 1A2 inhibitor : 0.098
CYP 1A2 substrate : 0.555
CYP 2C19 inhibitor : 0.584
CYP 2C19 substrate : 0.938
CYP 2C9 inhibitor : 0.381
CYP 2C9 substrate : 0.818
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.727
CYP 3A4 inhibitor : 0.079
CYP 3A4 substrate : 0.543
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MEDICINAL CHEMISTRY
QED : 0.607
SAscore : 4.194
Fsp : 0.8
MCE-18 : 51.852
NPscore : 3.065
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.273
DILI : 0.044
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.069
FDAMDD : 0.618
Skin Sensitization : 0.154
Carcinogencity : 0.178
Eye Corrosion : 0.011
Eye Irritation : 0.069
Respiratory Toxicity : 0.922
Bioconcentration Factor : 2.11
IGC50 : 4.038
LC50FM : 4.843
LC50DM : 5.04
NR-AR : 0.037
NR-AR-LBD: 0.007
NR-AhR : 0.002
NR-Aromatase : 0.01
NR-ER : 0.197
NR-ER-LBD : 0.68
NR-PPAR-gamma : 0.005
SR-ARE : 0.031
SR-ATAD5 : 0.008
SR-HSE : 0.036
SR-MMP : 0.091
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 18.465
t1/2 : 0.153
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