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Details of : 1,25-dihydroxycholecalciferol
Canonical Smiles : CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Inchi Key : GMRQFYUYWCNGIN-NKMMMXOESA-N
IUPAC : (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Pubchem ID : 5280453
Smiles : C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O
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 : -4.455
logP: 3.878
logD7.4 : 3.547
ABSORPTION
Caco-2 Permeability : -4.749
MDCK Permeability : 0.000012938
Pgp-inhibitor : 0.865
Pgp-substrate : 0.001
HIA : 0.023
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.944972
VD : 1.721
BBB Penetration : 0.508
Fu : 0.0312738
METABOLISM
CYP 1A2 inhibitor : 0.053
CYP 1A2 substrate : 0.477
CYP 2C19 inhibitor : 0.134
CYP 2C19 substrate : 0.717
CYP 2C9 inhibitor : 0.291
CYP 2C9 substrate : 0.399
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.228
CYP 3A4 inhibitor : 0.084
CYP 3A4 substrate : 0.574
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MEDICINAL CHEMISTRY
QED : 0.52
SAscore : 4.516
Fsp : 0.778
MCE-18 : 57.5
NPscore : 2.652
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 : 0.083
H-HT : 0.158
DILI : 0.028
AMES Toxicity : 0.039
Rat Oral Acute Toxicity : 0.427
FDAMDD : 0.875
Skin Sensitization : 0.83
Carcinogencity : 0.121
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.939
Bioconcentration Factor : 1.748
IGC50 : 4.428
LC50FM : 5.622
LC50DM : 4.71
NR-AR : 0.028
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.014
NR-ER : 0.069
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.008
SR-ARE : 0.761
SR-ATAD5 : 0.003
SR-HSE : 0.688
SR-MMP : 0.947
SR-p53 : 0.301
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 : 4.896
t1/2 : 0.108
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