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

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Chemoinformaics analysis of Carbromal


Physiochemical Properties
Molecular Weight 237.097 nRot 3
Heavy Atom Molecular Weight 223.993 nRig 2
Exact Molecular Weight 236.016 nRing 0
Solubility: LogS -1.923 nHRing 0
Solubility: LogP 1.668 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 27.2123
nHD 2 BPOL 16.1577
Medicinal Chemistry Properties
QED 0.722
Synth 3.108
Natural Product Likeliness -0.536
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.007
HIA 0.007
CACO-2 -4.579
Distribution
MDCK 0.0000564
BBB 1
PPB 0.570193
VDSS 0.795
Metabolism
FU 0.493162
CYP1A2-inh 0.108
CYP1A2-sub 0.789
CYP2c19-inh 0.177
CYP2c19-sub 0.818
CYP2c9-inh 0.036
CYP2c9-sub 0.744
CYP2d6-inh 0.017
CYP2d6-sub 0.696
CYP3a4-inh 0.015
CYP3a4-sub 0.143
Excretion
CL 2.473
T12 0.579
Toxicity
hERG 0.013
Ames 0.791
ROA 0.949
SkinSen 0.19
Carcinogencity 0.1
EI 0.014
Respiratory 0.244
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.939613
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A database of all the medicinal plants having PAN India presence.
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