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Details of : (Z,Z)-farnesol
Canonical Smiles : CC(=CCCC(=CCCC(=CCO)C)C)C
Inchi Key : CRDAMVZIKSXKFV-FBXUGWQNSA-N
IUPAC : (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Pubchem ID : 1549107
Smiles : CC(C)=CCCC(C)=CCCC(C)=CCO
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 : 0
TPSA : 20.23
logS : -4.091
logP: 5.979
logD7.4 : 3.98
ABSORPTION
Caco-2 Permeability : -4.408
MDCK Permeability : 0.0000120344
Pgp-inhibitor : 0.67
Pgp-substrate : 0.005
HIA : 0.004
F20% : 0.989
F30% : 0.995
DISTRIBUTION
PPB : 0.890654
VD : 5.625
BBB Penetration : 0.387
Fu : 0.0652904
METABOLISM
CYP 1A2 inhibitor : 0.849
CYP 1A2 substrate : 0.147
CYP 2C19 inhibitor : 0.189
CYP 2C19 substrate : 0.158
CYP 2C9 inhibitor : 0.186
CYP 2C9 substrate : 0.89
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.081
CYP 3A4 inhibitor : 0.113
CYP 3A4 substrate : 0.188
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MEDICINAL CHEMISTRY
QED : 0.633
SAscore : 2.812
Fsp : 0.6
MCE-18 : 0
NPscore : 2.191
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 : 0.016
H-HT : 0.95
DILI : 0.033
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.024
Skin Sensitization : 0.956
Carcinogencity : 0.526
Eye Corrosion : 0.159
Eye Irritation : 0.975
Respiratory Toxicity : 0.012
Bioconcentration Factor : 1.571
IGC50 : 2.376
LC50FM : 4.343
LC50DM : 5.762
NR-AR : 0.017
NR-AR-LBD: 0.003
NR-AhR : 0.016
NR-Aromatase : 0.019
NR-ER : 0.057
NR-ER-LBD : 0.07
NR-PPAR-gamma : 0.004
SR-ARE : 0.075
SR-ATAD5 : 0.004
SR-HSE : 0.581
SR-MMP : 0.368
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
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 : 14.237
t1/2 : 0.33
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