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

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Chemoinformaics analysis of Costunolide


Physiochemical Properties
Molecular Weight 232.323 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 16
Exact Molecular Weight 232.146 nRing 2
Solubility: LogS -2.908 nHRing 1
Solubility: LogP 4.032 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 39.9899
nHD 0 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.363
Synth 4.23
Natural Product Likeliness 3.385
NR-PPAR-gamma 0.71
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.074
Pgp-sub 0
HIA 0.007
CACO-2 -4.496
Distribution
MDCK 0.0000241
BBB 0.05
PPB 0.942976
VDSS 4.1
Metabolism
FU 0.0391531
CYP1A2-inh 0.738
CYP1A2-sub 0.365
CYP2c19-inh 0.743
CYP2c19-sub 0.375
CYP2c9-inh 0.642
CYP2c9-sub 0.666
CYP2d6-inh 0.057
CYP2d6-sub 0.213
CYP3a4-inh 0.363
CYP3a4-sub 0.197
Excretion
CL 6.112
T12 0.115
Toxicity
hERG 0.007
Ames 0.376
ROA 0.71
SkinSen 0.487
Carcinogencity 0.62
EI 0.365
Respiratory 0.96
NR-Aromatase 0.285
Antiviral Prediction
Antiviral Yes
Prediction 0.878744
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A database of all the medicinal plants having PAN India presence.
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