Canonical Smiles : CC1(CCCC2(C1=CC(=O)O2)C)C
Inchi Key : IMKHDCBNRDRUEB-UHFFFAOYSA-N
IUPAC : 4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
Pubchem ID : 27209
Smiles : CC1(CCCC2(C1=CC(=O)O2)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 180.12
Volume : 194.007
Density : 0.928
nHA : 2
nHD : 0
nRot : 0
nRing : 2
Max Ring : 9
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 1
TPSA : 26.3
logS : -3.114
logP: 2.93
logD7.4 : 2.583
ABSORPTION
Caco-2 Permeability : -4.602
MDCK Permeability : 0.0000276139
Pgp-inhibitor : 0.283
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.78
F30% : 0.027
DISTRIBUTION
PPB : 0.828023
VD : 1.662
BBB Penetration : 0.61
Fu : 0.312414
METABOLISM
CYP 1A2 inhibitor : 0.098
CYP 1A2 substrate : 0.852
CYP 2C19 inhibitor : 0.528
CYP 2C19 substrate : 0.92
CYP 2C9 inhibitor : 0.25
CYP 2C9 substrate : 0.385
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.144
CYP 3A4 inhibitor : 0.093
CYP 3A4 substrate : 0.38
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MEDICINAL CHEMISTRY
QED : 0.535
SAscore : 3.747
Fsp : 0.727
MCE-18 : 35.368
NPscore : 2.615
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.209
DILI : 0.082
AMES Toxicity : 0.074
Rat Oral Acute Toxicity : 0.275
FDAMDD : 0.212
Skin Sensitization : 0.236
Carcinogencity : 0.629
Eye Corrosion : 0.88
Eye Irritation : 0.822
Respiratory Toxicity : 0.815
Bioconcentration Factor : 0.636
IGC50 : 2.492
LC50FM : 3.232
LC50DM : 4.452
NR-AR : 0.52
NR-AR-LBD: 0.648
NR-AhR : 0.005
NR-Aromatase : 0.532
NR-ER : 0.124
NR-ER-LBD : 0.264
NR-PPAR-gamma : 0.834
SR-ARE : 0.109
SR-ATAD5 : 0.095
SR-HSE : 0.115
SR-MMP : 0.041
SR-p53 : 0.109
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.738
t1/2 : 0.468
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