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

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Chemoinformaics analysis of Carbendazim


Physiochemical Properties
Molecular Weight 191.19 nRot 1
Heavy Atom Molecular Weight 182.118 nRig 12
Exact Molecular Weight 191.069 nRing 2
Solubility: LogS -1.829 nHRing 1
Solubility: LogP 1.391 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 3 APOL 25.9351
nHD 2 BPOL 13.9129
Medicinal Chemistry Properties
QED 0.656
Synth 2.804
Natural Product Likeliness -0.727
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.118
HIA 0.452
CACO-2 -4.558
Distribution
MDCK 0.0000481
BBB 0.99
PPB 0.428683
VDSS 0.807
Metabolism
FU 0.584585
CYP1A2-inh 0.97
CYP1A2-sub 0.977
CYP2c19-inh 0.257
CYP2c19-sub 0.059
CYP2c9-inh 0.096
CYP2c9-sub 0.064
CYP2d6-inh 0.1
CYP2d6-sub 0.012
CYP3a4-inh 0.1
CYP3a4-sub 0.829
Excretion
CL 5.92
T12 0.913
Toxicity
hERG 0.052
Ames 0.97
ROA 0.972
SkinSen 0.636
Carcinogencity 0.946
EI 0.544
Respiratory 0.95
NR-Aromatase 0.011
Antiviral Prediction
Antiviral No
Prediction 0.720979
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A database of all the medicinal plants having PAN India presence.
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