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

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Chemoinformaics analysis of indicainine


Physiochemical Properties
Molecular Weight 126.199 nRot 5
Heavy Atom Molecular Weight 112.087 nRig 2
Exact Molecular Weight 126.104 nRing 0
Solubility: LogS -1.901 nHRing 0
Solubility: LogP 2.47 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 23.4971
nHD 0 BPOL 14.9129
Medicinal Chemistry Properties
QED 0.379
Synth 3.682
Natural Product Likeliness 0.43
NR-PPAR-gamma 0.98
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.388
Distribution
MDCK 0.0000332
BBB 0.223
PPB 0.128307
VDSS 1.528
Metabolism
FU 0.873413
CYP1A2-inh 0.382
CYP1A2-sub 0.509
CYP2c19-inh 0.02
CYP2c19-sub 0.676
CYP2c9-inh 0.002
CYP2c9-sub 0.078
CYP2d6-inh 0.038
CYP2d6-sub 0.646
CYP3a4-inh 0.018
CYP3a4-sub 0.261
Excretion
CL 7.537
T12 0.611
Toxicity
hERG 0.003
Ames 0.343
ROA 0.969
SkinSen 0.88
Carcinogencity 0.39
EI 0.99
Respiratory 0.97
NR-Aromatase 0.872
Antiviral Prediction
Antiviral No
Prediction 0.95289
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A database of all the medicinal plants having PAN India presence.
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