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Plant List having: 6-hydroxy-4-(4-hydroxy-3- methoxy-phenyl)-3-hydroxymethyl-7-methoxy-3, 4- dihydro-2-naphthaldehyde | 1 | Vitex negundo |
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Details of : 6-hydroxy-4-(4-hydroxy-3- methoxy-phenyl)-3-hydroxymethyl-7-methoxy-3, 4- dihydro-2-naphthaldehyde
Canonical Smiles : COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C=O)CO)O
Inchi Key : PATMJUOZIPKVAS-UHFFFAOYSA-N
IUPAC : 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde
Pubchem ID : 85087683
Smiles : COc1cc(C2=c3cc(O)c(OC)cc3=CC(C=O)C2CO)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 356.13
Volume : 360.456
Density : 0.988
nHA : 6
nHD : 3
nRot : 5
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 2
TPSA : 96.22
logS : -3.495
logP: 1.501
logD7.4 : 1.891
ABSORPTION
Caco-2 Permeability : -4.929
MDCK Permeability : 0.00000814116
Pgp-inhibitor : 0.002
Pgp-substrate : 0.003
HIA : 0.053
F20% : 0.042
F30% : 0.034
DISTRIBUTION
PPB : 0.837543
VD : 0.861
BBB Penetration : 0.019
Fu : 0.0775764
METABOLISM
CYP 1A2 inhibitor : 0.909
CYP 1A2 substrate : 0.811
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.304
CYP 2C9 inhibitor : 0.039
CYP 2C9 substrate : 0.796
CYP 2D6 inhibitor : 0.421
CYP 2D6 substrate : 0.309
CYP 3A4 inhibitor : 0.766
CYP 3A4 substrate : 0.235
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MEDICINAL CHEMISTRY
QED : 0.677
SAscore : 3.949
Fsp : 0.25
MCE-18 : 60.04
NPscore : 1.205
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.105
H-HT : 0.56
DILI : 0.148
AMES Toxicity : 0.162
Rat Oral Acute Toxicity : 0.036
FDAMDD : 0.889
Skin Sensitization : 0.97
Carcinogencity : 0.168
Eye Corrosion : 0.003
Eye Irritation : 0.271
Respiratory Toxicity : 0.326
Bioconcentration Factor : 0.772
IGC50 : 4.402
LC50FM : 4.871
LC50DM : 5.424
NR-AR : 0.131
NR-AR-LBD: 0.633
NR-AhR : 0.985
NR-Aromatase : 0.852
NR-ER : 0.391
NR-ER-LBD : 0.613
NR-PPAR-gamma : 0.816
SR-ARE : 0.926
SR-ATAD5 : 0.606
SR-HSE : 0.872
SR-MMP : 0.963
SR-p53 : 0.878
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.422
t1/2 : 0.852
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