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

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Chemoinformaics analysis of Pakistanine


Physiochemical Properties
Molecular Weight 608.735 nRot 7
Heavy Atom Molecular Weight 568.415 nRig 37
Exact Molecular Weight 608.289 nRing 7
Solubility: LogS -4.237 nHRing 2
Solubility: LogP 5.697 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 85 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 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 95.4737
nHD 2 BPOL 50.4923
Medicinal Chemistry Properties
QED 0.248
Synth 3.809
Natural Product Likeliness 1.126
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.994
Pgp-sub 0.095
HIA 0.005
CACO-2 -5.702
Distribution
MDCK 0.0000265
BBB 0.216
PPB 0.902169
VDSS 1.404
Metabolism
FU 0.102891
CYP1A2-inh 0.066
CYP1A2-sub 0.971
CYP2c19-inh 0.051
CYP2c19-sub 0.94
CYP2c9-inh 0.03
CYP2c9-sub 0.541
CYP2d6-inh 0.014
CYP2d6-sub 0.96
CYP3a4-inh 0.065
CYP3a4-sub 0.945
Excretion
CL 10.444
T12 0.368
Toxicity
hERG 0.928
Ames 0.136
ROA 0.276
SkinSen 0.854
Carcinogencity 0.029
EI 0.005
Respiratory 0.381
NR-Aromatase 0.191
Antiviral Prediction
Antiviral Yes
Prediction 0.876023
OSADHI

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