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

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Chemoinformaics analysis of COLOCYNTHIN


Physiochemical Properties
Molecular Weight 718.837 nRot 8
Heavy Atom Molecular Weight 664.405 nRig 31
Exact Molecular Weight 718.356 nRing 5
Solubility: LogS -3.078 nHRing 1
Solubility: LogP 1.563 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 105 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 51 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 1
No. of Carbon atom 38 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 109.893
nHD 6 BPOL 62.8532
Medicinal Chemistry Properties
QED 0.154
Synth 6.016
Natural Product Likeliness 2.605
NR-PPAR-gamma 0.641
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0.983
HIA 0.971
CACO-2 -5.325
Distribution
MDCK 0.0000223
BBB 0.1
PPB 0.755452
VDSS 0.443
Metabolism
FU 0.151345
CYP1A2-inh 0
CYP1A2-sub 0.365
CYP2c19-inh 0.006
CYP2c19-sub 0.726
CYP2c9-inh 0.001
CYP2c9-sub 0.1
CYP2d6-inh 0.001
CYP2d6-sub 0.041
CYP3a4-inh 0.454
CYP3a4-sub 0.381
Excretion
CL 1.63
T12 0.284
Toxicity
hERG 0.019
Ames 0.068
ROA 0.908
SkinSen 0.005
Carcinogencity 0.7
EI 0.003
Respiratory 0.933
NR-Aromatase 0.879
Antiviral Prediction
Antiviral Yes
Prediction 0.850652
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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