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

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Chemoinformaics analysis of PITHECOLOBINE


Physiochemical Properties
Molecular Weight 382.637 nRot 8
Heavy Atom Molecular Weight 336.269 nRig 18
Exact Molecular Weight 382.367 nRing 1
Solubility: LogS -1.961 nHRing 1
Solubility: LogP 2.505 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 4 APOL 72.6145
nHD 4 BPOL 49.2955
Medicinal Chemistry Properties
QED 0.486
Synth 3.572
Natural Product Likeliness 0.791
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.015
Pgp-sub 1
HIA 0.733
CACO-2 -5.739
Distribution
MDCK 0.00000157
BBB 0.161
PPB 0.569133
VDSS 0.746
Metabolism
FU 0.676129
CYP1A2-inh 0.013
CYP1A2-sub 0.065
CYP2c19-inh 0.028
CYP2c19-sub 0.576
CYP2c9-inh 0
CYP2c9-sub 0.011
CYP2d6-inh 0.445
CYP2d6-sub 0.602
CYP3a4-inh 0.04
CYP3a4-sub 0.42
Excretion
CL 5.779
T12 0.14
Toxicity
hERG 0.194
Ames 0.011
ROA 0.301
SkinSen 0.965
Carcinogencity 0.014
EI 0.011
Respiratory 0.935
NR-Aromatase 0.018
Antiviral Prediction
Antiviral Yes
Prediction 0.714084
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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