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Plant List having: 9,10-secocholesta-5,7,10(19)-triene-3,24,25-triol. | 1 | Coriandum sativum |
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Details of : 9,10-secocholesta-5,7,10(19)-triene-3,24,25-triol.
Canonical Smiles : CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Inchi Key : FCKJYANJHNLEEP-XRWYNYHCSA-N
IUPAC : (3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Pubchem ID : 5283748
Smiles : C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCC(O)C(C)(C)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 416.33
Volume : 468.34
Density : 0.889
nHA : 3
nHD : 3
nRot : 6
nRing : 3
Max Ring : 9
nHet: 3
fChar : 0
nRig : 19
Flexibility : 0.316
Stereo Centers : 6
TPSA : 60.69
logS : -4.197
logP: 4.123
logD7.4 : 3.767
ABSORPTION
Caco-2 Permeability : -4.762
MDCK Permeability : 0.0000125897
Pgp-inhibitor : 0.973
Pgp-substrate : 0.011
HIA : 0.016
F20% : 0.002
F30% : 0.003
DISTRIBUTION
PPB : 0.947932
VD : 1.328
BBB Penetration : 0.528
Fu : 0.0281495
METABOLISM
CYP 1A2 inhibitor : 0.061
CYP 1A2 substrate : 0.341
CYP 2C19 inhibitor : 0.066
CYP 2C19 substrate : 0.792
CYP 2C9 inhibitor : 0.211
CYP 2C9 substrate : 0.201
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.341
CYP 3A4 inhibitor : 0.043
CYP 3A4 substrate : 0.623
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MEDICINAL CHEMISTRY
QED : 0.52
SAscore : 4.585
Fsp : 0.778
MCE-18 : 57.5
NPscore : 2.899
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 : 0.062
H-HT : 0.176
DILI : 0.023
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.154
FDAMDD : 0.862
Skin Sensitization : 0.874
Carcinogencity : 0.051
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.892
Bioconcentration Factor : 1.272
IGC50 : 4.034
LC50FM : 5.142
LC50DM : 4.455
NR-AR : 0.02
NR-AR-LBD: 0.004
NR-AhR : 0.002
NR-Aromatase : 0.008
NR-ER : 0.078
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.006
SR-ARE : 0.865
SR-ATAD5 : 0.004
SR-HSE : 0.822
SR-MMP : 0.944
SR-p53 : 0.2
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.941
t1/2 : 0.12
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