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

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Chemoinformaics analysis of 2-Butene


Physiochemical Properties
Molecular Weight 56.108 nRot 0
Heavy Atom Molecular Weight 48.044 nRig 1
Exact Molecular Weight 56.0626 nRing 0
Solubility: LogS -1.855 nHRing 0
Solubility: LogP 1.761 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 4 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 12.0143
nHD 0 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.37
Synth 3.119
Natural Product Likeliness 0.723
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.147
Distribution
MDCK 0.0000374
BBB 0.994
PPB 0.952601
VDSS 3.062
Metabolism
FU 0.111318
CYP1A2-inh 0.772
CYP1A2-sub 0.759
CYP2c19-inh 0.116
CYP2c19-sub 0.809
CYP2c9-inh 0.014
CYP2c9-sub 0.575
CYP2d6-inh 0.067
CYP2d6-sub 0.542
CYP3a4-inh 0.011
CYP3a4-sub 0.221
Excretion
CL 9.3
T12 0.687
Toxicity
hERG 0.01
Ames 0.032
ROA 0.015
SkinSen 0.445
Carcinogencity 0.071
EI 0.996
Respiratory 0.144
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.957861
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A database of all the medicinal plants having PAN India presence.
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