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

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Chemoinformaics analysis of Salannal


Physiochemical Properties
Molecular Weight 612.716 nRot 7
Heavy Atom Molecular Weight 568.364 nRig 29
Exact Molecular Weight 612.293 nRing 5
Solubility: LogS -4.657 nHRing 2
Solubility: LogP 2.563 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 88 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 10 No. of Arom Bond 5
nHA 10 APOL 94.1389
nHD 1 BPOL 56.2931
Medicinal Chemistry Properties
QED 0.154
Synth 5.657
Natural Product Likeliness 3.248
NR-PPAR-gamma 0.954
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.995
HIA 0.572
CACO-2 -5.031
Distribution
MDCK 0.0000532
BBB 0.988
PPB 0.773208
VDSS 2.53
Metabolism
FU 0.149911
CYP1A2-inh 0.004
CYP1A2-sub 0.132
CYP2c19-inh 0.058
CYP2c19-sub 0.642
CYP2c9-inh 0.422
CYP2c9-sub 0.041
CYP2d6-inh 0.06
CYP2d6-sub 0.076
CYP3a4-inh 0.92
CYP3a4-sub 0.813
Excretion
CL 12.892
T12 0.034
Toxicity
hERG 0.03
Ames 0.017
ROA 0.835
SkinSen 0.037
Carcinogencity 0.041
EI 0.009
Respiratory 0.968
NR-Aromatase 0.647
Antiviral Prediction
Antiviral Yes
Prediction 0.865087
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A database of all the medicinal plants having PAN India presence.
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