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

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Chemoinformaics analysis of NEPETASIDE


Physiochemical Properties
Molecular Weight 346.376 nRot 3
Heavy Atom Molecular Weight 320.168 nRig 17
Exact Molecular Weight 346.163 nRing 3
Solubility: LogS -1.008 nHRing 2
Solubility: LogP -0.653 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 16 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 50.4726
nHD 4 BPOL 32.1594
Medicinal Chemistry Properties
QED 0.462
Synth 4.704
Natural Product Likeliness 2.623
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.117
HIA 0.824
CACO-2 -5.405
Distribution
MDCK 0.000221368
BBB 0.371
PPB 0.160733
VDSS 0.652
Metabolism
FU 0.66134
CYP1A2-inh 0.003
CYP1A2-sub 0.087
CYP2c19-inh 0.007
CYP2c19-sub 0.71
CYP2c9-inh 0
CYP2c9-sub 0.115
CYP2d6-inh 0
CYP2d6-sub 0.141
CYP3a4-inh 0.005
CYP3a4-sub 0.158
Excretion
CL 2.555
T12 0.457
Toxicity
hERG 0.012
Ames 0.095
ROA 0.276
SkinSen 0.02
Carcinogencity 0.148
EI 0.009
Respiratory 0.027
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.89031
OSADHI

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