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

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Chemoinformaics analysis of Caranine


Physiochemical Properties
Molecular Weight 271.316 nRot 0
Heavy Atom Molecular Weight 254.18 nRig 23
Exact Molecular Weight 271.121 nRing 5
Solubility: LogS -2.291 nHRing 3
Solubility: LogP 1.939 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 41.5615
nHD 1 BPOL 22.2365
Medicinal Chemistry Properties
QED 0.73
Synth 4.013
Natural Product Likeliness 2.316
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.861
HIA 0.003
CACO-2 -4.553
Distribution
MDCK 0.0000268
BBB 0.994
PPB 0.776956
VDSS 2.856
Metabolism
FU 0.15814
CYP1A2-inh 0.795
CYP1A2-sub 0.474
CYP2c19-inh 0.308
CYP2c19-sub 0.828
CYP2c9-inh 0.029
CYP2c9-sub 0.418
CYP2d6-inh 0.969
CYP2d6-sub 0.809
CYP3a4-inh 0.656
CYP3a4-sub 0.555
Excretion
CL 17.444
T12 0.412
Toxicity
hERG 0.018
Ames 0.143
ROA 0.728
SkinSen 0.053
Carcinogencity 0.954
EI 0.018
Respiratory 0.946
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.73127
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