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

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Chemoinformaics analysis of Neoplatyphylline


Physiochemical Properties
Molecular Weight 337.416 nRot 0
Heavy Atom Molecular Weight 310.2 nRig 22
Exact Molecular Weight 337.189 nRing 3
Solubility: LogS -2.315 nHRing 3
Solubility: LogP 1.241 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 3
No. of Carbon atom 18 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 53.1734
nHD 1 BPOL 34.0046
Medicinal Chemistry Properties
QED 0.53
Synth 4.989
Natural Product Likeliness 2.719
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.963
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.711
Distribution
MDCK 0.0000369
BBB 0.687
PPB 0.275621
VDSS 1.368
Metabolism
FU 0.55923
CYP1A2-inh 0.073
CYP1A2-sub 0.101
CYP2c19-inh 0.081
CYP2c19-sub 0.775
CYP2c9-inh 0.023
CYP2c9-sub 0.109
CYP2d6-inh 0.636
CYP2d6-sub 0.528
CYP3a4-inh 0.184
CYP3a4-sub 0.431
Excretion
CL 5.836
T12 0.716
Toxicity
hERG 0.104
Ames 0.018
ROA 0.019
SkinSen 0.812
Carcinogencity 0.639
EI 0.069
Respiratory 0.063
NR-Aromatase 0.414
Antiviral Prediction
Antiviral Yes
Prediction 0.873398
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A database of all the medicinal plants having PAN India presence.
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