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

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Chemoinformaics analysis of 4-METHYL-2-HEPTANOL


Physiochemical Properties
Molecular Weight 130.231 nRot 4
Heavy Atom Molecular Weight 112.087 nRig 0
Exact Molecular Weight 130.136 nRing 0
Solubility: LogS -1.845 nHRing 0
Solubility: LogP 2.632 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 26.1643
nHD 1 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.618
Synth 2.971
Natural Product Likeliness 1.426
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.24
HIA 0.004
CACO-2 -4.209
Distribution
MDCK 0.000029
BBB 0.947
PPB 0.690005
VDSS 1.148
Metabolism
FU 0.327416
CYP1A2-inh 0.63
CYP1A2-sub 0.857
CYP2c19-inh 0.158
CYP2c19-sub 0.866
CYP2c9-inh 0.102
CYP2c9-sub 0.913
CYP2d6-inh 0.008
CYP2d6-sub 0.341
CYP3a4-inh 0.017
CYP3a4-sub 0.21
Excretion
CL 11.582
T12 0.629
Toxicity
hERG 0.018
Ames 0.008
ROA 0.031
SkinSen 0.304
Carcinogencity 0.129
EI 0.989
Respiratory 0.129
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.94617
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A database of all the medicinal plants having PAN India presence.
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