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

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Chemoinformaics analysis of ISOLAPPAOL-A


Physiochemical Properties
Molecular Weight 536.577 nRot 9
Heavy Atom Molecular Weight 504.321 nRig 28
Exact Molecular Weight 536.205 nRing 5
Solubility: LogS -3.566 nHRing 2
Solubility: LogP 3.242 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 9 No. of Arom Bond 18
nHA 9 APOL 78.6554
nHD 3 BPOL 41.6506
Medicinal Chemistry Properties
QED 0.349
Synth 4.062
Natural Product Likeliness 1.73
NR-PPAR-gamma 0.752
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.962
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.864
Distribution
MDCK 0.0000117
BBB 0.036
PPB 0.959433
VDSS 0.639
Metabolism
FU 0.0465851
CYP1A2-inh 0.051
CYP1A2-sub 0.876
CYP2c19-inh 0.394
CYP2c19-sub 0.827
CYP2c9-inh 0.858
CYP2c9-sub 0.809
CYP2d6-inh 0.174
CYP2d6-sub 0.908
CYP3a4-inh 0.872
CYP3a4-sub 0.924
Excretion
CL 12.039
T12 0.518
Toxicity
hERG 0.121
Ames 0.073
ROA 0.59
SkinSen 0.758
Carcinogencity 0.087
EI 0.026
Respiratory 0.043
NR-Aromatase 0.65
Antiviral Prediction
Antiviral Yes
Prediction 0.916812
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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