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

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Chemoinformaics analysis of COROMANDALININE


Physiochemical Properties
Molecular Weight 283.368 nRot 5
Heavy Atom Molecular Weight 258.168 nRig 10
Exact Molecular Weight 283.178 nRing 2
Solubility: LogS -1.467 nHRing 2
Solubility: LogP 1.654 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 46.0278
nHD 2 BPOL 29.3942
Medicinal Chemistry Properties
QED 0.574
Synth 4.094
Natural Product Likeliness 1.552
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.034
HIA 0.021
CACO-2 -4.59
Distribution
MDCK 0.000279368
BBB 0.964
PPB 0.377083
VDSS 1.374
Metabolism
FU 0.668395
CYP1A2-inh 0.034
CYP1A2-sub 0.091
CYP2c19-inh 0.017
CYP2c19-sub 0.796
CYP2c9-inh 0.003
CYP2c9-sub 0.13
CYP2d6-inh 0.158
CYP2d6-sub 0.676
CYP3a4-inh 0.01
CYP3a4-sub 0.338
Excretion
CL 6.265
T12 0.591
Toxicity
hERG 0.007
Ames 0.086
ROA 0.582
SkinSen 0.061
Carcinogencity 0.959
EI 0.015
Respiratory 0.923
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.694546
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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