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

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Chemoinformaics analysis of 5-UNDECEN-3-YNE


Physiochemical Properties
Molecular Weight 112.216 nRot 4
Heavy Atom Molecular Weight 96.088 nRig 1
Exact Molecular Weight 112.125 nRing 0
Solubility: LogS -3.916 nHRing 0
Solubility: LogP 4.186 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 0 No. of Arom Bond 0
nHA 0 APOL 24.0287
nHD 0 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.387
Synth 2.135
Natural Product Likeliness 1.874
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.016
HIA 0.004
CACO-2 -4.204
Distribution
MDCK 0.00002
BBB 0.932
PPB 0.940006
VDSS 3.24
Metabolism
FU 0.0869904
CYP1A2-inh 0.978
CYP1A2-sub 0.536
CYP2c19-inh 0.507
CYP2c19-sub 0.639
CYP2c9-inh 0.238
CYP2c9-sub 0.889
CYP2d6-inh 0.109
CYP2d6-sub 0.335
CYP3a4-inh 0.077
CYP3a4-sub 0.137
Excretion
CL 10.398
T12 0.45
Toxicity
hERG 0.014
Ames 0.014
ROA 0.028
SkinSen 0.737
Carcinogencity 0.118
EI 0.991
Respiratory 0.337
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.954189
OSADHI

A database of all the medicinal plants having PAN India presence.
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