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

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Chemoinformaics analysis of 3-Methylbutanal


Physiochemical Properties
Molecular Weight 86.134 nRot 2
Heavy Atom Molecular Weight 76.054 nRig 1
Exact Molecular Weight 86.0732 nRing 0
Solubility: LogS -0.658 nHRing 0
Solubility: LogP 1.051 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 15.8199
nHD 0 BPOL 10.9001
Medicinal Chemistry Properties
QED 0.462
Synth 2.76
Natural Product Likeliness 1.593
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.223
Distribution
MDCK 0.0000345
BBB 0.962
PPB 0.336648
VDSS 1.391
Metabolism
FU 0.764484
CYP1A2-inh 0.39
CYP1A2-sub 0.339
CYP2c19-inh 0.043
CYP2c19-sub 0.747
CYP2c9-inh 0.024
CYP2c9-sub 0.663
CYP2d6-inh 0.009
CYP2d6-sub 0.297
CYP3a4-inh 0.014
CYP3a4-sub 0.215
Excretion
CL 9.047
T12 0.717
Toxicity
hERG 0.035
Ames 0.132
ROA 0.03
SkinSen 0.946
Carcinogencity 0.063
EI 0.994
Respiratory 0.966
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.942376
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A database of all the medicinal plants having PAN India presence.
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