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

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Chemoinformaics analysis of CICERITOL


Physiochemical Properties
Molecular Weight 518.465 nRot 7
Heavy Atom Molecular Weight 484.193 nRig 18
Exact Molecular Weight 518.185 nRing 3
Solubility: LogS 0.322 nHRing 2
Solubility: LogP -4.137 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 16 No. of Arom Bond 0
nHA 16 APOL 67.233
nHD 11 BPOL 42.789
Medicinal Chemistry Properties
QED 0.149
Synth 4.895
Natural Product Likeliness 1.747
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.946
HIA 0.999
CACO-2 -6.211
Distribution
MDCK 0.000561288
BBB 0.438
PPB 0.105914
VDSS 0.186
Metabolism
FU 0.581209
CYP1A2-inh 0
CYP1A2-sub 0.007
CYP2c19-inh 0.001
CYP2c19-sub 0.047
CYP2c9-inh 0
CYP2c9-sub 0.055
CYP2d6-inh 0
CYP2d6-sub 0.066
CYP3a4-inh 0.001
CYP3a4-sub 0
Excretion
CL 0.869
T12 0.352
Toxicity
hERG 0.082
Ames 0.089
ROA 0.095
SkinSen 0.004
Carcinogencity 0.007
EI 0.004
Respiratory 0.009
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.805831
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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