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

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Chemoinformaics analysis of Mitiphylline


Physiochemical Properties
Molecular Weight 531.734 nRot 5
Heavy Atom Molecular Weight 482.342 nRig 31
Exact Molecular Weight 531.356 nRing 6
Solubility: LogS -4.442 nHRing 2
Solubility: LogP 4.672 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 87 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 49 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 5
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 7 APOL 90.3549
nHD 2 BPOL 57.5391
Medicinal Chemistry Properties
QED 0.441
Synth 5.293
Natural Product Likeliness 2.395
NR-PPAR-gamma 0.221
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.06
Pgp-sub 0.922
HIA 0.022
CACO-2 -5.124
Distribution
MDCK 0.0000122
BBB 0.118
PPB 0.926202
VDSS 1.133
Metabolism
FU 0.0571638
CYP1A2-inh 0.015
CYP1A2-sub 0.786
CYP2c19-inh 0.027
CYP2c19-sub 0.793
CYP2c9-inh 0.156
CYP2c9-sub 0.039
CYP2d6-inh 0.02
CYP2d6-sub 0.695
CYP3a4-inh 0.693
CYP3a4-sub 0.727
Excretion
CL 7.957
T12 0.077
Toxicity
hERG 0.828
Ames 0.023
ROA 0.76
SkinSen 0.909
Carcinogencity 0.171
EI 0.007
Respiratory 0.912
NR-Aromatase 0.674
Antiviral Prediction
Antiviral Yes
Prediction 0.618403
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A database of all the medicinal plants having PAN India presence.
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