OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of  Sphingomyelin


Physiochemical Properties
Molecular Weight 787.205 nRot 42
Heavy Atom Molecular Weight 695.477 nRig 3
Exact Molecular Weight 786.661 nRing 0
Solubility: LogS -2.457 nHRing 0
Solubility: LogP 10.589 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 145 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 91 No. of Saturated Hetero Cycles 0
No. of Carbon atom 45 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 146.47
nHD 2 BPOL 108.058
Medicinal Chemistry Properties
QED 0.028
Synth 4.358
Natural Product Likeliness 0.59
NR-PPAR-gamma 0.266
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.998
HIA 0.966
CACO-2 -5.501
Distribution
MDCK 0.0000143
BBB 0
PPB 1.03223
VDSS 0.091
Metabolism
FU 0.0163011
CYP1A2-inh 0.016
CYP1A2-sub 0.367
CYP2c19-inh 0.152
CYP2c19-sub 0.091
CYP2c9-inh 0.098
CYP2c9-sub 0.994
CYP2d6-inh 0.075
CYP2d6-sub 0.303
CYP3a4-inh 0.301
CYP3a4-sub 0.004
Excretion
CL 3.092
T12 0.309
Toxicity
hERG 0.813
Ames 0.022
ROA 0.105
SkinSen 0.954
Carcinogencity 0.018
EI 0.011
Respiratory 0.82
NR-Aromatase 0.956
Antiviral Prediction
Antiviral Yes
Prediction 0.77915
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