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Details of : (3R,6E)-nerolidol
Canonical Smiles : CC(=CCCC(=CCCC(C)(C=C)O)C)C
Inchi Key : FQTLCLSUCSAZDY-GOFCXVBSSA-N
IUPAC : (3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Pubchem ID : 11241545
Smiles : C=CC(C)(O)CCC=C(C)CCC=C(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 268.877
Density : 0.826
nHA : 1
nHD : 1
nRot : 7
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 3
Flexibility : 2.333
Stereo Centers : 1
TPSA : 20.23
logS : -3.897
logP: 5.179
logD7.4 : 3.92
ABSORPTION
Caco-2 Permeability : -4.496
MDCK Permeability : 0.0000185016
Pgp-inhibitor : 0.741
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.877
F30% : 0.829
DISTRIBUTION
PPB : 0.925219
VD : 1.97
BBB Penetration : 0.175
Fu : 0.0692972
METABOLISM
CYP 1A2 inhibitor : 0.377
CYP 1A2 substrate : 0.149
CYP 2C19 inhibitor : 0.622
CYP 2C19 substrate : 0.829
CYP 2C9 inhibitor : 0.244
CYP 2C9 substrate : 0.887
CYP 2D6 inhibitor : 0.217
CYP 2D6 substrate : 0.074
CYP 3A4 inhibitor : 0.746
CYP 3A4 substrate : 0.239
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MEDICINAL CHEMISTRY
QED : 0.633
SAscore : 3.452
Fsp : 0.6
MCE-18 : 5
NPscore : 2.922
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 : 0.024
H-HT : 0.656
DILI : 0.019
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.022
Skin Sensitization : 0.928
Carcinogencity : 0.251
Eye Corrosion : 0.186
Eye Irritation : 0.973
Respiratory Toxicity : 0.015
Bioconcentration Factor : 2.081
IGC50 : 2.699
LC50FM : 4.28
LC50DM : 5.745
NR-AR : 0.013
NR-AR-LBD: 0.004
NR-AhR : 0.006
NR-Aromatase : 0.027
NR-ER : 0.078
NR-ER-LBD : 0.16
NR-PPAR-gamma : 0.004
SR-ARE : 0.066
SR-ATAD5 : 0.005
SR-HSE : 0.406
SR-MMP : 0.65
SR-p53 : 0.007
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 : 1
EXCRETION
CL : 10.808
t1/2 : 0.188
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