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Details of : β-daucosterol
Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
Inchi Key : NPJICTMALKLTFW-OFUAXYCQSA-N
IUPAC :
Pubchem ID : 5742590
Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 576.44
Volume : 621.239
Density : 0.928
nHA : 6
nHD : 4
nRot : 9
nRing : 5
Max Ring : 17
nHet: 6
fChar : 0
nRig : 26
Flexibility : 0.346
Stereo Centers : 14
TPSA : 99.38
logS : -4.432
logP: 5.97
logD7.4 : 5.315
ABSORPTION
Caco-2 Permeability : -4.785
MDCK Permeability : 0.0000205409
Pgp-inhibitor : 0.248
Pgp-substrate : 0.004
HIA : 0.018
F20% : 0.015
F30% : 0.158
DISTRIBUTION
PPB : 0.972364
VD : 1.44
BBB Penetration : 0.059
Fu : 0.0180723
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.346
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.913
CYP 2C9 inhibitor : 0.048
CYP 2C9 substrate : 0.253
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.348
CYP 3A4 inhibitor : 0.085
CYP 3A4 substrate : 0.46
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MEDICINAL CHEMISTRY
QED : 0.257
SAscore : 4.99
Fsp : 0.943
MCE-18 : 90.588
NPscore : 2.689
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.04
H-HT : 0.177
DILI : 0.085
AMES Toxicity : 0.068
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.273
Skin Sensitization : 0.019
Carcinogencity : 0.038
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.72
Bioconcentration Factor : 2.174
IGC50 : 4.917
LC50FM : 5.307
LC50DM : 6.1
NR-AR : 0.001
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.113
NR-ER : 0.16
NR-ER-LBD : 0.755
NR-PPAR-gamma : 0.008
SR-ARE : 0.099
SR-ATAD5 : 0.006
SR-HSE : 0.045
SR-MMP : 0.874
SR-p53 : 0.116
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.939
t1/2 : 0.016
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