Canonical Smiles : Cc(=Ccc(Cc1=C2C(=C(C=C1O)O)C(=O)Cc(O2)C3=C(C=C(C=C3)O)Oc)C(=C)C)C
Inchi Key : Yltpwczxkjsorq-Gycjosafsa-N
IUPAC : (2S)-5,7-Dihydroxy-2-(4-Hydroxy-2-Methoxyphenyl)-8-[(2R)-5-Methyl-2-Prop-1-En-2-Ylhex-4-Enyl]-2,3-Dihydrochromen-4-One
Pubchem ID : 44593449
Smiles : C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1OC)CC2=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 438.2
Volume : 461.596
Density : 0.949
nHA : 6
nHD : 3
nRot : 7
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 20
Flexibility : 0.35
Stereo Centers : 2
TPSA : 96.22
logS : -3.514
logP: 5.957
logD7.4 : 4.21
ABSORPTION
Caco-2 Permeability : -4.745
MDCK Permeability : 0.0000124248
Pgp-inhibitor : 0.175
Pgp-substrate : 0.007
HIA : 0.023
F20% : 0.786
F30% : 0.062
DISTRIBUTION
PPB : 0.978726
VD : 0.598
BBB Penetration : 0.008
Fu : 0.0129852
METABOLISM
CYP 1A2 inhibitor : 0.586
CYP 1A2 substrate : 0.938
CYP 2C19 inhibitor : 0.913
CYP 2C19 substrate : 0.211
CYP 2C9 inhibitor : 0.905
CYP 2C9 substrate : 0.961
CYP 2D6 inhibitor : 0.914
CYP 2D6 substrate : 0.855
CYP 3A4 inhibitor : 0.648
CYP 3A4 substrate : 0.277
|
|
MEDICINAL CHEMISTRY
QED : 0.486
SAscore : 3.906
Fsp : 0.346
MCE-18 : 68.514
NPscore : 2.468
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.055
H-HT : 0.727
DILI : 0.575
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.674
FDAMDD : 0.912
Skin Sensitization : 0.888
Carcinogencity : 0.361
Eye Corrosion : 0.003
Eye Irritation : 0.791
Respiratory Toxicity : 0.884
Bioconcentration Factor : 1.505
IGC50 : 5.136
LC50FM : 6.826
LC50DM : 6.919
NR-AR : 0.009
NR-AR-LBD: 0.129
NR-AhR : 0.871
NR-Aromatase : 0.662
NR-ER : 0.819
NR-ER-LBD : 0.903
NR-PPAR-gamma : 0.943
SR-ARE : 0.849
SR-ATAD5 : 0.311
SR-HSE : 0.897
SR-MMP : 0.957
SR-p53 : 0.877
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.773
t1/2 : 0.23
|