Canonical Smiles : CC1C(C(OC2=C1C=CC(=C2C)O)C3=CC(=C(C=C3)O)O)O
Inchi Key : HMUQQEONLNXYCG-NUPQKKAHSA-N
IUPAC : (2S,3R)-2-(3,4-dihydroxyphenyl)-4,8-dimethyl-3,4-dihydro-2H-chromene-3,7-diol
Pubchem ID : 101373967
Smiles : CC1C(C(OC2=C1C=CC(=C2C)O)C3=CC(=C(C=C3)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 302.12
Volume : 305.051
Density : 0.99
nHA : 5
nHD : 4
nRot : 1
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 3
TPSA : 90.15
logS : -3.211
logP: 2.311
logD7.4 : 2.712
ABSORPTION
Caco-2 Permeability : -4.959
MDCK Permeability : 0.00000667583
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.016
F30% : 0.015
DISTRIBUTION
PPB : 0.973573
VD : 0.598
BBB Penetration : 0.038
Fu : 0.0212562
METABOLISM
CYP 1A2 inhibitor : 0.163
CYP 1A2 substrate : 0.839
CYP 2C19 inhibitor : 0.168
CYP 2C19 substrate : 0.107
CYP 2C9 inhibitor : 0.484
CYP 2C9 substrate : 0.871
CYP 2D6 inhibitor : 0.327
CYP 2D6 substrate : 0.51
CYP 3A4 inhibitor : 0.274
CYP 3A4 substrate : 0.39
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MEDICINAL CHEMISTRY
QED : 0.608
SAscore : 3.63
Fsp : 0.294
MCE-18 : 62.182
NPscore : 1.534
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.066
DILI : 0.279
AMES Toxicity : 0.283
Rat Oral Acute Toxicity : 0.457
FDAMDD : 0.246
Skin Sensitization : 0.907
Carcinogencity : 0.339
Eye Corrosion : 0.003
Eye Irritation : 0.818
Respiratory Toxicity : 0.195
Bioconcentration Factor : 1.451
IGC50 : 4.861
LC50FM : 5.212
LC50DM : 6.04
NR-AR : 0.163
NR-AR-LBD: 0.02
NR-AhR : 0.851
NR-Aromatase : 0.893
NR-ER : 0.302
NR-ER-LBD : 0.823
NR-PPAR-gamma : 0.479
SR-ARE : 0.684
SR-ATAD5 : 0.084
SR-HSE : 0.911
SR-MMP : 0.933
SR-p53 : 0.606
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 17.205
t1/2 : 0.692
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