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

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Chemoinformaics analysis of CAPROLIC-ACID


Physiochemical Properties
Molecular Weight 368.646 nRot 22
Heavy Atom Molecular Weight 320.262 nRig 1
Exact Molecular Weight 368.365 nRing 0
Solubility: LogS -6.754 nHRing 0
Solubility: LogP 9.98 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 73.6901
nHD 1 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.194
Synth 1.667
Natural Product Likeliness 0.267
NR-PPAR-gamma 0.968
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -5.196
Distribution
MDCK 0.0000104
BBB 0.007
PPB 0.98901
VDSS 1.515
Metabolism
FU 0.00684012
CYP1A2-inh 0.102
CYP1A2-sub 0.155
CYP2c19-inh 0.214
CYP2c19-sub 0.054
CYP2c9-inh 0.051
CYP2c9-sub 0.995
CYP2d6-inh 0.028
CYP2d6-sub 0.026
CYP3a4-inh 0.071
CYP3a4-sub 0.007
Excretion
CL 2.761
T12 0.21
Toxicity
hERG 0.199
Ames 0.005
ROA 0.012
SkinSen 0.957
Carcinogencity 0.03
EI 0.923
Respiratory 0.843
NR-Aromatase 0.11
Antiviral Prediction
Antiviral No
Prediction 0.569773
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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