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

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Chemoinformaics analysis of passitrifasciatin


Physiochemical Properties
Molecular Weight 433.41 nRot 5
Heavy Atom Molecular Weight 406.194 nRig 18
Exact Molecular Weight 433.158 nRing 3
Solubility: LogS -0.258 nHRing 2
Solubility: LogP -2.359 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 12 APOL 57.9854
nHD 7 BPOL 34.6006
Medicinal Chemistry Properties
QED 0.211
Synth 5.25
Natural Product Likeliness 2.229
NR-PPAR-gamma 0.021
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.932
HIA 0.98
CACO-2 -6.146
Distribution
MDCK 0.00030138
BBB 0.319
PPB 0.0939901
VDSS 0.339
Metabolism
FU 0.691749
CYP1A2-inh 0
CYP1A2-sub 0.248
CYP2c19-inh 0.006
CYP2c19-sub 0.189
CYP2c9-inh 0
CYP2c9-sub 0.1
CYP2d6-inh 0
CYP2d6-sub 0.069
CYP3a4-inh 0.008
CYP3a4-sub 0.017
Excretion
CL 1.263
T12 0.675
Toxicity
hERG 0.002
Ames 0.444
ROA 0.431
SkinSen 0.018
Carcinogencity 0.2
EI 0.006
Respiratory 0.574
NR-Aromatase 0.031
Antiviral Prediction
Antiviral Yes
Prediction 0.645921
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A database of all the medicinal plants having PAN India presence.
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