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Plant Name |
Plant List having: 4-((E)-3,3-dimethylpenta-1,4-dienyl)-phenol | 1 | Antidesma acidum |
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Details of : 4-((E)-3,3-dimethylpenta-1,4-dienyl)-phenol
Canonical Smiles : CC(/C=C/C1=CC=C(C=C1)O)(C=C)C
Inchi Key : DKVQOAMBVKKPAM-MDZDMXLPSA-N
IUPAC :
Pubchem ID :
Smiles : C=CC(C)(C)C=Cc1ccc(O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 188.12
Volume : 220.456
Density : 0.853
nHA : 1
nHD : 1
nRot : 3
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 0
TPSA : 20.23
logS : -3.431
logP: 4.026
logD7.4 : 4.089
ABSORPTION
Caco-2 Permeability : -4.553
MDCK Permeability : 0.0000292843
Pgp-inhibitor : 0.126
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.004
F30% : 0.001
DISTRIBUTION
PPB : 0.962793
VD : 1.821
BBB Penetration : 0.217
Fu : 0.0217642
METABOLISM
CYP 1A2 inhibitor : 0.897
CYP 1A2 substrate : 0.308
CYP 2C19 inhibitor : 0.736
CYP 2C19 substrate : 0.323
CYP 2C9 inhibitor : 0.545
CYP 2C9 substrate : 0.923
CYP 2D6 inhibitor : 0.911
CYP 2D6 substrate : 0.815
CYP 3A4 inhibitor : 0.627
CYP 3A4 substrate : 0.35
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MEDICINAL CHEMISTRY
QED : 0.718
SAscore : 2.755
Fsp : 0.231
MCE-18 : 8
NPscore : 1.273
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.136
DILI : 0.014
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.185
Skin Sensitization : 0.943
Carcinogencity : 0.161
Eye Corrosion : 0.926
Eye Irritation : 0.991
Respiratory Toxicity : 0.821
Bioconcentration Factor : 1.989
IGC50 : 4.015
LC50FM : 4.749
LC50DM : 5.53
NR-AR : 0.012
NR-AR-LBD: 0.021
NR-AhR : 0.031
NR-Aromatase : 0.079
NR-ER : 0.921
NR-ER-LBD : 0.934
NR-PPAR-gamma : 0.007
SR-ARE : 0.654
SR-ATAD5 : 0.607
SR-HSE : 0.724
SR-MMP : 0.951
SR-p53 : 0.63
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.637
t1/2 : 0.769
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