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

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Chemoinformaics analysis of Schweinine


Physiochemical Properties
Molecular Weight 536.673 nRot 3
Heavy Atom Molecular Weight 496.353 nRig 36
Exact Molecular Weight 536.3 nRing 4
Solubility: LogS -2.152 nHRing 2
Solubility: LogP 0.206 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 7 APOL 85.1817
nHD 4 BPOL 47.8883
Medicinal Chemistry Properties
QED 0.352
Synth 5.346
Natural Product Likeliness 0.648
NR-PPAR-gamma 0.049
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.52
Pgp-sub 0.998
HIA 0.865
CACO-2 -5.69
Distribution
MDCK 0.0000108
BBB 0.175
PPB 0.431665
VDSS 1.611
Metabolism
FU 0.732234
CYP1A2-inh 0.014
CYP1A2-sub 0.061
CYP2c19-inh 0.055
CYP2c19-sub 0.303
CYP2c9-inh 0.041
CYP2c9-sub 0.109
CYP2d6-inh 0.71
CYP2d6-sub 0.436
CYP3a4-inh 0.683
CYP3a4-sub 0.84
Excretion
CL 5.754
T12 0.726
Toxicity
hERG 0.454
Ames 0.102
ROA 0.214
SkinSen 0.562
Carcinogencity 0.03
EI 0.005
Respiratory 0.174
NR-Aromatase 0.04
Antiviral Prediction
Antiviral Yes
Prediction 0.908932
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A database of all the medicinal plants having PAN India presence.
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