Canonical Smiles : CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)C
Inchi Key : MYROJYNCTNKRCD-UHFFFAOYSA-N
IUPAC : 9-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
Pubchem ID : 5320006
Smiles : CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 258.09
Volume : 261.669
Density : 0.986
nHA : 4
nHD : 3
nRot : 0
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 0
TPSA : 69.92
logS : -3.225
logP: 4.155
logD7.4 : 3.139
ABSORPTION
Caco-2 Permeability : -4.884
MDCK Permeability : 0.0000235219
Pgp-inhibitor : 0.019
Pgp-substrate : 0
HIA : 0.022
F20% : 0.003
F30% : 0.003
DISTRIBUTION
PPB : 0.998608
VD : 0.474
BBB Penetration : 0.032
Fu : 0.0238304
METABOLISM
CYP 1A2 inhibitor : 0.946
CYP 1A2 substrate : 0.624
CYP 2C19 inhibitor : 0.177
CYP 2C19 substrate : 0.113
CYP 2C9 inhibitor : 0.647
CYP 2C9 substrate : 0.819
CYP 2D6 inhibitor : 0.789
CYP 2D6 substrate : 0.336
CYP 3A4 inhibitor : 0.376
CYP 3A4 substrate : 0.163
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MEDICINAL CHEMISTRY
QED : 0.635
SAscore : 2.95
Fsp : 0.2
MCE-18 : 40.111
NPscore : 2.625
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.659
DILI : 0.45
AMES Toxicity : 0.224
Rat Oral Acute Toxicity : 0.665
FDAMDD : 0.331
Skin Sensitization : 0.922
Carcinogencity : 0.812
Eye Corrosion : 0.004
Eye Irritation : 0.869
Respiratory Toxicity : 0.551
Bioconcentration Factor : 0.898
IGC50 : 3.867
LC50FM : 4.533
LC50DM : 5.873
NR-AR : 0.005
NR-AR-LBD: 0.398
NR-AhR : 0.96
NR-Aromatase : 0.366
NR-ER : 0.498
NR-ER-LBD : 0.677
NR-PPAR-gamma : 0.969
SR-ARE : 0.892
SR-ATAD5 : 0.375
SR-HSE : 0.916
SR-MMP : 0.936
SR-p53 : 0.962
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.735
t1/2 : 0.614
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