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

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Chemoinformaics analysis of Butyl propionate


Physiochemical Properties
Molecular Weight 130.187 nRot 4
Heavy Atom Molecular Weight 116.075 nRig 6
Exact Molecular Weight 130.099 nRing 0
Solubility: LogS -2.982 nHRing 0
Solubility: LogP 3.708 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 2 APOL 22.6291
nHD 0 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.773
Synth 3.256
Natural Product Likeliness 1.104
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.016
HIA 0.006
CACO-2 -4.628
Distribution
MDCK 0.0000269
BBB 0.402
PPB 0.981186
VDSS 2.392
Metabolism
FU 0.0367647
CYP1A2-inh 0.804
CYP1A2-sub 0.924
CYP2c19-inh 0.164
CYP2c19-sub 0.793
CYP2c9-inh 0.194
CYP2c9-sub 0.881
CYP2d6-inh 0.093
CYP2d6-sub 0.897
CYP3a4-inh 0.042
CYP3a4-sub 0.178
Excretion
CL 11.67
T12 0.842
Toxicity
hERG 0.009
Ames 0.008
ROA 0.167
SkinSen 0.907
Carcinogencity 0.855
EI 0.923
Respiratory 0.339
NR-Aromatase 0.846
Antiviral Prediction
Antiviral No
Prediction 0.951564
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