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Details of : Trans-Nuciferol
Canonical Smiles : CC1=CC=C(C=C1)C(C)CCC=C(C)CO
Inchi Key : FXCIQPDJVYFUQG-WLRTZDKTSA-N
IUPAC : (E)-2-methyl-6-(4-methylphenyl)hept-2-en-1-ol
Pubchem ID : 5370837
Smiles : CC(=CCCC(C)c1ccc(C)cc1)CO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 257.684
Density : 0.847
nHA : 1
nHD : 1
nRot : 5
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.714
Stereo Centers : 1
TPSA : 20.23
logS : -3.846
logP: 4.518
logD7.4 : 3.662
ABSORPTION
Caco-2 Permeability : -4.273
MDCK Permeability : 0.0000160792
Pgp-inhibitor : 0.191
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.565
F30% : 0.768
DISTRIBUTION
PPB : 0.967997
VD : 4.467
BBB Penetration : 0.703
Fu : 0.0357051
METABOLISM
CYP 1A2 inhibitor : 0.913
CYP 1A2 substrate : 0.772
CYP 2C19 inhibitor : 0.802
CYP 2C19 substrate : 0.526
CYP 2C9 inhibitor : 0.636
CYP 2C9 substrate : 0.568
CYP 2D6 inhibitor : 0.339
CYP 2D6 substrate : 0.621
CYP 3A4 inhibitor : 0.426
CYP 3A4 substrate : 0.449
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MEDICINAL CHEMISTRY
QED : 0.745
SAscore : 2.67
Fsp : 0.467
MCE-18 : 14
NPscore : 1.32
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 : 0.021
H-HT : 0.08
DILI : 0.098
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.041
FDAMDD : 0.067
Skin Sensitization : 0.891
Carcinogencity : 0.188
Eye Corrosion : 0.347
Eye Irritation : 0.989
Respiratory Toxicity : 0.038
Bioconcentration Factor : 1.86
IGC50 : 3.957
LC50FM : 4.638
LC50DM : 5.187
NR-AR : 0.029
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.015
NR-ER : 0.106
NR-ER-LBD : 0.032
NR-PPAR-gamma : 0.003
SR-ARE : 0.033
SR-ATAD5 : 0.004
SR-HSE : 0.146
SR-MMP : 0.194
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.301
t1/2 : 0.274
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