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

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Chemoinformaics analysis of Carinatine


Physiochemical Properties
Molecular Weight 303.358 nRot 2
Heavy Atom Molecular Weight 282.19 nRig 19
Exact Molecular Weight 303.147 nRing 4
Solubility: LogS -1.409 nHRing 2
Solubility: LogP 0.865 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 46.7007
nHD 3 BPOL 24.5133
Medicinal Chemistry Properties
QED 0.71
Synth 4.228
Natural Product Likeliness 2.366
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.126
HIA 0.861
CACO-2 -4.979
Distribution
MDCK 0.0000119
BBB 0.914
PPB 0.597173
VDSS 2.024
Metabolism
FU 0.432002
CYP1A2-inh 0.227
CYP1A2-sub 0.393
CYP2c19-inh 0.019
CYP2c19-sub 0.793
CYP2c9-inh 0.008
CYP2c9-sub 0.219
CYP2d6-inh 0.238
CYP2d6-sub 0.573
CYP3a4-inh 0.009
CYP3a4-sub 0.523
Excretion
CL 13.793
T12 0.868
Toxicity
hERG 0.019
Ames 0.222
ROA 0.704
SkinSen 0.093
Carcinogencity 0.417
EI 0.022
Respiratory 0.966
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.717034
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A database of all the medicinal plants having PAN India presence.
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