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

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Chemoinformaics analysis of 3-Methyl-5-Propyl


Physiochemical Properties
Molecular Weight 1619.86 nRot 41
Heavy Atom Molecular Weight 1513.01 nRig 68
Exact Molecular Weight 1618.71 nRing 12
Solubility: LogS -1.925 nHRing 2
Solubility: LogP 9.995 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 10
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 224 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 118 No. of Aromatic Carbocycles 10
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 106 No. of Saturated Hetero Cycles 0
No. of Carbon atom 94 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 60
No. of Oxygen atom 24 No. of Arom Bond 60
nHA 24 APOL 246.908
nHD 8 BPOL 134.116
Medicinal Chemistry Properties
QED 0.018
Synth 7.056
Natural Product Likeliness 0.439
NR-PPAR-gamma 0.04
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.855
HIA 0.032
CACO-2 -5.51
Distribution
MDCK 0.0000152
BBB 0.002
PPB 0.930187
VDSS -0.136
Metabolism
FU 0.0240439
CYP1A2-inh 0
CYP1A2-sub 0.527
CYP2c19-inh 0.025
CYP2c19-sub 0.37
CYP2c9-inh 0.129
CYP2c9-sub 0.86
CYP2d6-inh 0
CYP2d6-sub 0.947
CYP3a4-inh 0.336
CYP3a4-sub 0.979
Excretion
CL 6.696
T12 0.009
Toxicity
hERG 0.033
Ames 0.027
ROA 0.63
SkinSen 0.042
Carcinogencity 0.003
EI 0.001
Respiratory 0
NR-Aromatase 0.114
Antiviral Prediction
Antiviral Yes
Prediction 0.843958
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A database of all the medicinal plants having PAN India presence.
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