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

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Chemoinformaics analysis of SAROASPIDIN A


Physiochemical Properties
Molecular Weight 446.496 nRot 6
Heavy Atom Molecular Weight 416.256 nRig 17
Exact Molecular Weight 446.194 nRing 2
Solubility: LogS -1.541 nHRing 0
Solubility: LogP 3.133 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 66.4998
nHD 5 BPOL 32.7002
Medicinal Chemistry Properties
QED 0.446
Synth 4.188
Natural Product Likeliness 1.977
NR-PPAR-gamma 0.266
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.52
Pgp-sub 0.883
HIA 0.075
CACO-2 -4.803
Distribution
MDCK 0.0000152
BBB 0.034
PPB 0.961308
VDSS 0.752
Metabolism
FU 0.0176304
CYP1A2-inh 0.034
CYP1A2-sub 0.871
CYP2c19-inh 0.02
CYP2c19-sub 0.734
CYP2c9-inh 0.134
CYP2c9-sub 0.927
CYP2d6-inh 0.015
CYP2d6-sub 0.139
CYP3a4-inh 0.581
CYP3a4-sub 0.683
Excretion
CL 9.478
T12 0.202
Toxicity
hERG 0.019
Ames 0.019
ROA 0.823
SkinSen 0.276
Carcinogencity 0.166
EI 0.663
Respiratory 0.427
NR-Aromatase 0.256
Antiviral Prediction
Antiviral Yes
Prediction 0.71226
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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