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

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Chemoinformaics analysis of CANALICULATOL


Physiochemical Properties
Molecular Weight 680.709 nRot 3
Heavy Atom Molecular Weight 648.453 nRig 48
Exact Molecular Weight 680.205 nRing 9
Solubility: LogS -3.457 nHRing 1
Solubility: LogP 5.654 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 83 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 51 No. of Aromatic Carbocycles 6
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 0
No. of Carbon atom 42 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 36
No. of Oxygen atom 9 No. of Arom Bond 36
nHA 9 APOL 98.6954
nHD 8 BPOL 33.8386
Medicinal Chemistry Properties
QED 0.093
Synth 4.554
Natural Product Likeliness 1.065
NR-PPAR-gamma 0.863
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.287
Pgp-sub 0
HIA 0.987
CACO-2 -6.142
Distribution
MDCK 0.00000555
BBB 0.001
PPB 0.94367
VDSS 0.844
Metabolism
FU 0.059389
CYP1A2-inh 0.025
CYP1A2-sub 0.863
CYP2c19-inh 0.966
CYP2c19-sub 0.057
CYP2c9-inh 0.87
CYP2c9-sub 0.998
CYP2d6-inh 0.239
CYP2d6-sub 0.871
CYP3a4-inh 0.413
CYP3a4-sub 0.847
Excretion
CL 6.132
T12 0.145
Toxicity
hERG 0.073
Ames 0.213
ROA 0.977
SkinSen 0.943
Carcinogencity 0.029
EI 0.89
Respiratory 0.021
NR-Aromatase 0.988
Antiviral Prediction
Antiviral Yes
Prediction 0.906356
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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