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

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Chemoinformaics analysis of CURCULIGOSIDE


Physiochemical Properties
Molecular Weight 466.439 nRot 8
Heavy Atom Molecular Weight 440.231 nRig 19
Exact Molecular Weight 466.148 nRing 3
Solubility: LogS -2.1 nHRing 1
Solubility: LogP -0.072 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 62.8986
nHD 5 BPOL 35.6314
Medicinal Chemistry Properties
QED 0.331
Synth 3.665
Natural Product Likeliness 1.109
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.628
HIA 0.866
CACO-2 -6.336
Distribution
MDCK 0.0000487
BBB 0.544
PPB 0.470878
VDSS 0.465
Metabolism
FU 0.238342
CYP1A2-inh 0.046
CYP1A2-sub 0.2
CYP2c19-inh 0.021
CYP2c19-sub 0.622
CYP2c9-inh 0.003
CYP2c9-sub 0.65
CYP2d6-inh 0.11
CYP2d6-sub 0.61
CYP3a4-inh 0.039
CYP3a4-sub 0.102
Excretion
CL 6.122
T12 0.793
Toxicity
hERG 0.094
Ames 0.499
ROA 0.017
SkinSen 0.032
Carcinogencity 0.749
EI 0.016
Respiratory 0.015
NR-Aromatase 0.16
Antiviral Prediction
Antiviral Yes
Prediction 0.834208
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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