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

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Chemoinformaics analysis of 2-Undecenoic acid


Physiochemical Properties
Molecular Weight 184.279 nRot 8
Heavy Atom Molecular Weight 164.119 nRig 7
Exact Molecular Weight 184.146 nRing 0
Solubility: LogS -4.932 nHRing 0
Solubility: LogP 4.897 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 33.3099
nHD 1 BPOL 20.9321
Medicinal Chemistry Properties
QED 0.215
Synth 4.311
Natural Product Likeliness 2.383
NR-PPAR-gamma 0.902
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0
HIA 0.014
CACO-2 -4.357
Distribution
MDCK 0.0000313
BBB 0.036
PPB 1.00845
VDSS 1.971
Metabolism
FU 0.0150703
CYP1A2-inh 0.132
CYP1A2-sub 0.344
CYP2c19-inh 0.808
CYP2c19-sub 0.68
CYP2c9-inh 0.814
CYP2c9-sub 0.966
CYP2d6-inh 0.02
CYP2d6-sub 0.66
CYP3a4-inh 0.768
CYP3a4-sub 0.204
Excretion
CL 3.524
T12 0.137
Toxicity
hERG 0.003
Ames 0.739
ROA 0.175
SkinSen 0.939
Carcinogencity 0.375
EI 0.873
Respiratory 0.955
NR-Aromatase 0.891
Antiviral Prediction
Antiviral No
Prediction 0.723696
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