Canonical Smiles : CC1(CC(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O)C
Inchi Key : KHDNNHZLJJJVFO-JTQLQIEISA-N
IUPAC : (4S)-4-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
Pubchem ID : 10061048
Smiles : CC1(CC(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 258.09
Volume : 261.669
Density : 0.986
nHA : 4
nHD : 2
nRot : 0
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 0
TPSA : 66.76
logS : -3.909
logP: 3.649
logD7.4 : 2.544
ABSORPTION
Caco-2 Permeability : -4.84
MDCK Permeability : 0.0000312531
Pgp-inhibitor : 0.025
Pgp-substrate : 0
HIA : 0.012
F20% : 0.003
F30% : 0.002
DISTRIBUTION
PPB : 0.977432
VD : 0.548
BBB Penetration : 0.055
Fu : 0.0228004
METABOLISM
CYP 1A2 inhibitor : 0.929
CYP 1A2 substrate : 0.541
CYP 2C19 inhibitor : 0.441
CYP 2C19 substrate : 0.296
CYP 2C9 inhibitor : 0.631
CYP 2C9 substrate : 0.793
CYP 2D6 inhibitor : 0.456
CYP 2D6 substrate : 0.334
CYP 3A4 inhibitor : 0.182
CYP 3A4 substrate : 0.17
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MEDICINAL CHEMISTRY
QED : 0.713
SAscore : 2.576
Fsp : 0.267
MCE-18 : 42
NPscore : 1.145
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.568
DILI : 0.948
AMES Toxicity : 0.186
Rat Oral Acute Toxicity : 0.472
FDAMDD : 0.333
Skin Sensitization : 0.825
Carcinogencity : 0.709
Eye Corrosion : 0.003
Eye Irritation : 0.489
Respiratory Toxicity : 0.369
Bioconcentration Factor : 0.863
IGC50 : 3.852
LC50FM : 4.281
LC50DM : 5.499
NR-AR : 0.007
NR-AR-LBD: 0.236
NR-AhR : 0.965
NR-Aromatase : 0.379
NR-ER : 0.385
NR-ER-LBD : 0.583
NR-PPAR-gamma : 0.964
SR-ARE : 0.899
SR-ATAD5 : 0.563
SR-HSE : 0.911
SR-MMP : 0.939
SR-p53 : 0.941
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 : 4.663
t1/2 : 0.336
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