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

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Chemoinformaics analysis of Smiglaside D


Physiochemical Properties
Molecular Weight 882.821 nRot 17
Heavy Atom Molecular Weight 836.453 nRig 36
Exact Molecular Weight 882.258 nRing 5
Solubility: LogS -3.478 nHRing 2
Solubility: LogP 2.734 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 109 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 63 No. of Aromatic Carbocycles 3
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 2
No. of Carbon atom 43 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 20 No. of Arom Bond 18
nHA 20 APOL 118.522
nHD 7 BPOL 65.2435
Medicinal Chemistry Properties
QED 0.057
Synth 5.264
Natural Product Likeliness 1.301
NR-PPAR-gamma 0.987
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.133
Pgp-sub 0.99
HIA 0.999
CACO-2 -6.32
Distribution
MDCK 0.0000443
BBB 0.12
PPB 1.00096
VDSS 0.391
Metabolism
FU 0.03664
CYP1A2-inh 0.018
CYP1A2-sub 0.042
CYP2c19-inh 0.167
CYP2c19-sub 0.06
CYP2c9-inh 0.491
CYP2c9-sub 0.853
CYP2d6-inh 0.069
CYP2d6-sub 0.316
CYP3a4-inh 0.725
CYP3a4-sub 0.189
Excretion
CL 4.993
T12 0.873
Toxicity
hERG 0.183
Ames 0.396
ROA 0.06
SkinSen 0.88
Carcinogencity 0.123
EI 0.004
Respiratory 0.017
NR-Aromatase 0.782
Antiviral Prediction
Antiviral Yes
Prediction 0.867264
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