Canonical Smiles : C1C(C2=Cc=Cc=C2Oc1C3=Cc=Cc=C3)O
Inchi Key : Ytmfrmlvzqobdr-Wujwuldrsa-N
IUPAC : (2S)-2-Phenyl-3,4-Dihydro-2H-Chromen-4-Ol
Pubchem ID : 439712
Smiles : OC1CC(c2ccccc2)Oc2ccccc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 226.1
Volume : 244.089
Density : 0.926
nHA : 2
nHD : 1
nRot : 1
nRing : 3
Max Ring : 10
nHet: 2
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 2
TPSA : 29.46
logS : -3.168
logP: 2.835
logD7.4 : 2.855
ABSORPTION
Caco-2 Permeability : -4.797
MDCK Permeability : 0.0000128356
Pgp-inhibitor : 0.087
Pgp-substrate : 0.002
HIA : 0.077
F20% : 0.13
F30% : 0.943
DISTRIBUTION
PPB : 0.944682
VD : 1.211
BBB Penetration : 0.473
Fu : 0.0329659
METABOLISM
CYP 1A2 inhibitor : 0.612
CYP 1A2 substrate : 0.826
CYP 2C19 inhibitor : 0.932
CYP 2C19 substrate : 0.613
CYP 2C9 inhibitor : 0.686
CYP 2C9 substrate : 0.939
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.865
CYP 3A4 inhibitor : 0.058
CYP 3A4 substrate : 0.689
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MEDICINAL CHEMISTRY
QED : 0.808
SAscore : 2.709
Fsp : 0.2
MCE-18 : 46.667
NPscore : 1.079
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.058
H-HT : 0.05
DILI : 0.04
AMES Toxicity : 0.428
Rat Oral Acute Toxicity : 0.139
FDAMDD : 0.821
Skin Sensitization : 0.264
Carcinogencity : 0.43
Eye Corrosion : 0.004
Eye Irritation : 0.668
Respiratory Toxicity : 0.125
Bioconcentration Factor : 1.59
IGC50 : 4.079
LC50FM : 5.176
LC50DM : 5.95
NR-AR : 0.667
NR-AR-LBD: 0.057
NR-AhR : 0.425
NR-Aromatase : 0.171
NR-ER : 0.393
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.635
SR-ARE : 0.022
SR-ATAD5 : 0.011
SR-HSE : 0.022
SR-MMP : 0.479
SR-p53 : 0.016
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.339
t1/2 : 0.231
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