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

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Chemoinformaics analysis of SAMARANGENIN A


Physiochemical Properties
Molecular Weight 760.613 nRot 1
Heavy Atom Molecular Weight 732.389 nRig 48
Exact Molecular Weight 760.128 nRing 9
Solubility: LogS -4.256 nHRing 4
Solubility: LogP 2.411 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 83 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 55 No. of Aromatic Carbocycles 5
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 8 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 18 No. of Arom Bond 30
nHA 18 APOL 94.8962
nHD 13 BPOL 35.9018
Medicinal Chemistry Properties
QED 0.085
Synth 7.013
Natural Product Likeliness 1.891
NR-PPAR-gamma 0.78
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.259
Pgp-sub 0
HIA 0.98
CACO-2 -7.104
Distribution
MDCK 0.00000422
BBB 0
PPB 0.843318
VDSS 0.422
Metabolism
FU 0.214735
CYP1A2-inh 0.013
CYP1A2-sub 0.046
CYP2c19-inh 0.014
CYP2c19-sub 0.032
CYP2c9-inh 0.297
CYP2c9-sub 0.159
CYP2d6-inh 0
CYP2d6-sub 0.138
CYP3a4-inh 0.021
CYP3a4-sub 0.177
Excretion
CL 9.851
T12 0.833
Toxicity
hERG 0.013
Ames 0.097
ROA 0.128
SkinSen 0.981
Carcinogencity 0.018
EI 0.933
Respiratory 0.005
NR-Aromatase 0.38
Antiviral Prediction
Antiviral Yes
Prediction 0.846259
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A database of all the medicinal plants having PAN India presence.
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