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

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Chemoinformaics analysis of Pakistanamine


Physiochemical Properties
Molecular Weight 622.762 nRot 8
Heavy Atom Molecular Weight 580.426 nRig 38
Exact Molecular Weight 622.304 nRing 7
Solubility: LogS -3.429 nHRing 2
Solubility: LogP 3.947 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 2
Atoms Count 88 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 18
No. of Oxygen atom 6 No. of Arom Bond 18
nHA 8 APOL 98.4773
nHD 0 BPOL 55.1027
Medicinal Chemistry Properties
QED 0.314
Synth 4.732
Natural Product Likeliness 1.183
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.065
HIA 0.011
CACO-2 -5.56
Distribution
MDCK 0.0000253
BBB 0.983
PPB 0.68516
VDSS 1.549
Metabolism
FU 0.132501
CYP1A2-inh 0.028
CYP1A2-sub 0.956
CYP2c19-inh 0.102
CYP2c19-sub 0.97
CYP2c9-inh 0.052
CYP2c9-sub 0.6
CYP2d6-inh 0.058
CYP2d6-sub 0.94
CYP3a4-inh 0.854
CYP3a4-sub 0.955
Excretion
CL 8.113
T12 0.418
Toxicity
hERG 0.916
Ames 0.082
ROA 0.114
SkinSen 0.658
Carcinogencity 0.314
EI 0.004
Respiratory 0.703
NR-Aromatase 0.384
Antiviral Prediction
Antiviral Yes
Prediction 0.826239
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A database of all the medicinal plants having PAN India presence.
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