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

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Chemoinformaics analysis of 3-METHYL-2-BUTANOL


Physiochemical Properties
Molecular Weight 88.15 nRot 1
Heavy Atom Molecular Weight 76.054 nRig 0
Exact Molecular Weight 88.0888 nRing 0
Solubility: LogS -0.184 nHRing 0
Solubility: LogP 1.023 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 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 12 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 17.1535
nHD 1 BPOL 12.0385
Medicinal Chemistry Properties
QED 0.507
Synth 2.4
Natural Product Likeliness 0.644
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.156
HIA 0.007
CACO-2 -4.212
Distribution
MDCK 0.0000268
BBB 0.932
PPB 0.271964
VDSS 1.186
Metabolism
FU 0.687712
CYP1A2-inh 0.197
CYP1A2-sub 0.515
CYP2c19-inh 0.024
CYP2c19-sub 0.887
CYP2c9-inh 0.02
CYP2c9-sub 0.622
CYP2d6-inh 0.006
CYP2d6-sub 0.407
CYP3a4-inh 0.008
CYP3a4-sub 0.304
Excretion
CL 10.15
T12 0.754
Toxicity
hERG 0.012
Ames 0.02
ROA 0.043
SkinSen 0.088
Carcinogencity 0.041
EI 0.99
Respiratory 0.033
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.944833
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