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

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Chemoinformaics analysis of Isobutrin


Physiochemical Properties
Molecular Weight 596.538 nRot 9
Heavy Atom Molecular Weight 564.282 nRig 26
Exact Molecular Weight 596.174 nRing 4
Solubility: LogS -2.123 nHRing 2
Solubility: LogP -1.041 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 15 No. of Arom Bond 12
nHA 15 APOL 78.4574
nHD 10 BPOL 39.9146
Medicinal Chemistry Properties
QED 0.105
Synth 4.583
Natural Product Likeliness 1.226
NR-PPAR-gamma 0.328
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.969
HIA 0.967
CACO-2 -6.449
Distribution
MDCK 0.0000868
BBB 0.567
PPB 0.830468
VDSS 0.463
Metabolism
FU 0.0945722
CYP1A2-inh 0.03
CYP1A2-sub 0.011
CYP2c19-inh 0.006
CYP2c19-sub 0.059
CYP2c9-inh 0
CYP2c9-sub 0.184
CYP2d6-inh 0.004
CYP2d6-sub 0.197
CYP3a4-inh 0.012
CYP3a4-sub 0.005
Excretion
CL 1.515
T12 0.407
Toxicity
hERG 0.031
Ames 0.672
ROA 0.067
SkinSen 0.031
Carcinogencity 0.773
EI 0.008
Respiratory 0.031
NR-Aromatase 0.838
Antiviral Prediction
Antiviral Yes
Prediction 0.787123
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A database of all the medicinal plants having PAN India presence.
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