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

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Chemoinformaics analysis of CISSAMPAREINE


Physiochemical Properties
Molecular Weight 606.719 nRot 3
Heavy Atom Molecular Weight 568.415 nRig 43
Exact Molecular Weight 606.273 nRing 10
Solubility: LogS -5.542 nHRing 6
Solubility: LogP 6.027 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 83 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 45 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 94.1401
nHD 1 BPOL 49.6519
Medicinal Chemistry Properties
QED 0.287
Synth 5.763
Natural Product Likeliness 1.869
NR-PPAR-gamma 0.106
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.831
HIA 0.006
CACO-2 -5.559
Distribution
MDCK 0.000018
BBB 0.109
PPB 0.97435
VDSS 0.62
Metabolism
FU 0.0184728
CYP1A2-inh 0.061
CYP1A2-sub 0.957
CYP2c19-inh 0.12
CYP2c19-sub 0.94
CYP2c9-inh 0.086
CYP2c9-sub 0.589
CYP2d6-inh 0.014
CYP2d6-sub 0.921
CYP3a4-inh 0.105
CYP3a4-sub 0.948
Excretion
CL 8.331
T12 0.089
Toxicity
hERG 0.945
Ames 0.1
ROA 0.328
SkinSen 0.773
Carcinogencity 0.032
EI 0.004
Respiratory 0.589
NR-Aromatase 0.206
Antiviral Prediction
Antiviral Yes
Prediction 0.837539
OSADHI

A database of all the medicinal plants having PAN India presence.
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