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Details of : epia- α-bisabolol
Canonical Smiles : CC1=CCC(CC1)C(C)(CCC=C(C)C)O
Inchi Key : RGZSQWQPBWRIAQ-GJZGRUSLSA-N
IUPAC : (2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
Pubchem ID : 1201551
Smiles : CC(C)=CCCC(C)(O)C1CC=C(C)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 262.957
Density : 0.845
nHA : 1
nHD : 1
nRot : 4
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.571
Stereo Centers : 2
TPSA : 20.23
logS : -4.303
logP: 5.329
logD7.4 : 3.942
ABSORPTION
Caco-2 Permeability : -4.387
MDCK Permeability : 0.0000152096
Pgp-inhibitor : 0.364
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.918
F30% : 0.23
DISTRIBUTION
PPB : 0.9466
VD : 3.378
BBB Penetration : 0.357
Fu : 0.0478601
METABOLISM
CYP 1A2 inhibitor : 0.476
CYP 1A2 substrate : 0.235
CYP 2C19 inhibitor : 0.272
CYP 2C19 substrate : 0.861
CYP 2C9 inhibitor : 0.174
CYP 2C9 substrate : 0.77
CYP 2D6 inhibitor : 0.042
CYP 2D6 substrate : 0.151
CYP 3A4 inhibitor : 0.111
CYP 3A4 substrate : 0.2
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MEDICINAL CHEMISTRY
QED : 0.706
SAscore : 3.673
Fsp : 0.733
MCE-18 : 20.769
NPscore : 2.814
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 : 0.025
H-HT : 0.751
DILI : 0.029
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.029
Skin Sensitization : 0.899
Carcinogencity : 0.318
Eye Corrosion : 0.088
Eye Irritation : 0.927
Respiratory Toxicity : 0.028
Bioconcentration Factor : 2.129
IGC50 : 3.05
LC50FM : 3.838
LC50DM : 5.742
NR-AR : 0.016
NR-AR-LBD: 0.004
NR-AhR : 0.009
NR-Aromatase : 0.012
NR-ER : 0.088
NR-ER-LBD : 0.115
NR-PPAR-gamma : 0.005
SR-ARE : 0.039
SR-ATAD5 : 0.003
SR-HSE : 0.234
SR-MMP : 0.389
SR-p53 : 0.004
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 : 17.911
t1/2 : 0.184
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