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Plant List having: 1-Alpha-18O-1,25-dihydroxycholecalciferol | 1 | Lantana camara |
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Details of : 1-Alpha-18O-1,25-dihydroxycholecalciferol
Canonical Smiles : CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)COC(=O)C
Inchi Key : WWUMIPQKNPFIAD-AMXJZHMKSA-N
IUPAC : [(3R,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]methyl acetate
Pubchem ID : 9547521
Smiles : C=C1C(=CC=C2CCCC3(COC(C)=O)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 474.33
Volume : 517.876
Density : 0.916
nHA : 5
nHD : 3
nRot : 9
nRing : 3
Max Ring : 9
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.45
Stereo Centers : 6
TPSA : 86.99
logS : -4.375
logP: 3.276
logD7.4 : 3.05
ABSORPTION
Caco-2 Permeability : -4.75
MDCK Permeability : 0.0000218246
Pgp-inhibitor : 0.951
Pgp-substrate : 0.004
HIA : 0.068
F20% : 0.002
F30% : 0.004
DISTRIBUTION
PPB : 0.888261
VD : 1.367
BBB Penetration : 0.479
Fu : 0.0719163
METABOLISM
CYP 1A2 inhibitor : 0.035
CYP 1A2 substrate : 0.105
CYP 2C19 inhibitor : 0.114
CYP 2C19 substrate : 0.572
CYP 2C9 inhibitor : 0.436
CYP 2C9 substrate : 0.21
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.096
CYP 3A4 inhibitor : 0.423
CYP 3A4 substrate : 0.565
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MEDICINAL CHEMISTRY
QED : 0.418
SAscore : 4.81
Fsp : 0.759
MCE-18 : 59.294
NPscore : 2.439
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.043
H-HT : 0.163
DILI : 0.048
AMES Toxicity : 0.039
Rat Oral Acute Toxicity : 0.39
FDAMDD : 0.825
Skin Sensitization : 0.447
Carcinogencity : 0.285
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.872
Bioconcentration Factor : 1.156
IGC50 : 3.962
LC50FM : 5.381
LC50DM : 4.117
NR-AR : 0.099
NR-AR-LBD: 0.005
NR-AhR : 0.007
NR-Aromatase : 0.01
NR-ER : 0.063
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.009
SR-ARE : 0.735
SR-ATAD5 : 0.005
SR-HSE : 0.789
SR-MMP : 0.94
SR-p53 : 0.67
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 : 2.046
t1/2 : 0.134
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