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

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Chemoinformaics analysis of COSTUS-ACID


Physiochemical Properties
Molecular Weight 234.339 nRot 2
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 234.162 nRing 2
Solubility: LogS -3.495 nHRing 0
Solubility: LogP 3.089 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 41.3234
nHD 1 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.583
Synth 4.071
Natural Product Likeliness 2.84
NR-PPAR-gamma 0.421
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -4.861
Distribution
MDCK 0.0000126
BBB 0.248
PPB 0.870218
VDSS 0.359
Metabolism
FU 0.0501085
CYP1A2-inh 0.076
CYP1A2-sub 0.676
CYP2c19-inh 0.027
CYP2c19-sub 0.097
CYP2c9-inh 0.259
CYP2c9-sub 0.232
CYP2d6-inh 0.016
CYP2d6-sub 0.463
CYP3a4-inh 0.025
CYP3a4-sub 0.188
Excretion
CL 2.458
T12 0.276
Toxicity
hERG 0.019
Ames 0.028
ROA 0.401
SkinSen 0.085
Carcinogencity 0.434
EI 0.452
Respiratory 0.964
NR-Aromatase 0.033
Antiviral Prediction
Antiviral Yes
Prediction 0.926368
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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