Canonical Smiles : CC(=C)C1=CC2=C(O1)C=CC3=C2OCC4(C3OC5=C4C=CC(=C5)O)O
Inchi Key : JHGGFHPIFBPWNE-UHFFFAOYSA-N
IUPAC : 16-prop-1-en-2-yl-3,12,17-trioxapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),4(9),5,7,14(18),15,19-heptaene-6,10-diol
Pubchem ID : 44257478
Smiles : CC(=C)C1=CC2=C(O1)C=CC3=C2OCC4(C3OC5=C4C=CC(=C5)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.1
Volume : 334.553
Density : 1.005
nHA : 5
nHD : 2
nRot : 1
nRing : 5
Max Ring : 20
nHet: 5
fChar : 0
nRig : 25
Flexibility : 0.04
Stereo Centers : 2
TPSA : 72.06
logS : -4.057
logP: 4.042
logD7.4 : 3.637
ABSORPTION
Caco-2 Permeability : -4.83
MDCK Permeability : 0.000011605
Pgp-inhibitor : 0.037
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.003
F30% : 0.223
DISTRIBUTION
PPB : 0.963673
VD : 0.706
BBB Penetration : 0.014
Fu : 0.0679887
METABOLISM
CYP 1A2 inhibitor : 0.97
CYP 1A2 substrate : 0.722
CYP 2C19 inhibitor : 0.942
CYP 2C19 substrate : 0.207
CYP 2C9 inhibitor : 0.834
CYP 2C9 substrate : 0.905
CYP 2D6 inhibitor : 0.857
CYP 2D6 substrate : 0.915
CYP 3A4 inhibitor : 0.877
CYP 3A4 substrate : 0.572
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MEDICINAL CHEMISTRY
QED : 0.705
SAscore : 4.003
Fsp : 0.2
MCE-18 : 91
NPscore : 2.258
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.07
H-HT : 0.066
DILI : 0.694
AMES Toxicity : 0.908
Rat Oral Acute Toxicity : 0.728
FDAMDD : 0.871
Skin Sensitization : 0.844
Carcinogencity : 0.867
Eye Corrosion : 0.003
Eye Irritation : 0.811
Respiratory Toxicity : 0.811
Bioconcentration Factor : 2.31
IGC50 : 4.908
LC50FM : 6.68
LC50DM : 6.188
NR-AR : 0.054
NR-AR-LBD: 0.326
NR-AhR : 0.907
NR-Aromatase : 0.933
NR-ER : 0.604
NR-ER-LBD : 0.852
NR-PPAR-gamma : 0.717
SR-ARE : 0.929
SR-ATAD5 : 0.728
SR-HSE : 0.868
SR-MMP : 0.947
SR-p53 : 0.944
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.889
t1/2 : 0.115
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