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Plant Name |
Plant List having: (Z)6,(Z)9-Pentadecadien-1-ol | 1 | Rhus semialata |
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Details of : (Z)6,(Z)9-Pentadecadien-1-ol
Canonical Smiles : CCCCCC=CCC=CCCCCCO
Inchi Key : AVCYGYFZVWNDGB-HZJYTTRNSA-N
IUPAC : (6Z,9Z)-pentadeca-6,9-dien-1-ol
Pubchem ID : 5365570
Smiles : CCCCCC=CCC=CCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 224.21
Volume : 271.514
Density : 0.826
nHA : 1
nHD : 1
nRot : 11
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 5.5
Stereo Centers : 0
TPSA : 20.23
logS : -4.895
logP: 5.41
logD7.4 : 3.982
ABSORPTION
Caco-2 Permeability : -4.41
MDCK Permeability : 0.0000201765
Pgp-inhibitor : 0
Pgp-substrate : 0.312
HIA : 0.006
F20% : 0.015
F30% : 0.872
DISTRIBUTION
PPB : 0.963788
VD : 2.513
BBB Penetration : 0.464
Fu : 0.0295944
METABOLISM
CYP 1A2 inhibitor : 0.935
CYP 1A2 substrate : 0.183
CYP 2C19 inhibitor : 0.407
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.45
CYP 2C9 substrate : 0.916
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.141
CYP 3A4 inhibitor : 0.414
CYP 3A4 substrate : 0.058
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MEDICINAL CHEMISTRY
QED : 0.401
SAscore : 2.373
Fsp : 0.733
MCE-18 : 0
NPscore : 1.52
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 : 0.03
H-HT : 0.005
DILI : 0.012
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.014
Skin Sensitization : 0.966
Carcinogencity : 0.211
Eye Corrosion : 0.989
Eye Irritation : 0.976
Respiratory Toxicity : 0.251
Bioconcentration Factor : 2.114
IGC50 : 4.457
LC50FM : 4.82
LC50DM : 3.851
NR-AR : 0.098
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.413
NR-ER : 0.082
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.386
SR-ARE : 0.119
SR-ATAD5 : 0.004
SR-HSE : 0.845
SR-MMP : 0.645
SR-p53 : 0.116
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.951
t1/2 : 0.408
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