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

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Chemoinformaics analysis of Chitraline


Physiochemical Properties
Molecular Weight 594.708 nRot 6
Heavy Atom Molecular Weight 556.404 nRig 37
Exact Molecular Weight 594.273 nRing 7
Solubility: LogS -3.825 nHRing 2
Solubility: LogP 5.399 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 92.4701
nHD 3 BPOL 46.7499
Medicinal Chemistry Properties
QED 0.245
Synth 3.858
Natural Product Likeliness 1.217
NR-PPAR-gamma 0.043
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.966
Pgp-sub 0.067
HIA 0.011
CACO-2 -5.637
Distribution
MDCK 0.0000164
BBB 0.097
PPB 0.937558
VDSS 1.37
Metabolism
FU 0.0915041
CYP1A2-inh 0.12
CYP1A2-sub 0.965
CYP2c19-inh 0.051
CYP2c19-sub 0.807
CYP2c9-inh 0.036
CYP2c9-sub 0.478
CYP2d6-inh 0.016
CYP2d6-sub 0.954
CYP3a4-inh 0.051
CYP3a4-sub 0.937
Excretion
CL 12.832
T12 0.427
Toxicity
hERG 0.92
Ames 0.218
ROA 0.237
SkinSen 0.934
Carcinogencity 0.033
EI 0.005
Respiratory 0.389
NR-Aromatase 0.11
Antiviral Prediction
Antiviral Yes
Prediction 0.741332
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A database of all the medicinal plants having PAN India presence.
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