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

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Chemoinformaics analysis of 4-Decyne


Physiochemical Properties
Molecular Weight 138.254 nRot 4
Heavy Atom Molecular Weight 120.11 nRig 1
Exact Molecular Weight 138.141 nRing 0
Solubility: LogS -4.292 nHRing 0
Solubility: LogP 4.176 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 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 10 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 28.7023
nHD 0 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.412
Synth 2.432
Natural Product Likeliness 1.096
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.892
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.353
Distribution
MDCK 0.0000129
BBB 0.933
PPB 0.962712
VDSS 2.054
Metabolism
FU 0.006172
CYP1A2-inh 0.971
CYP1A2-sub 0.628
CYP2c19-inh 0.911
CYP2c19-sub 0.787
CYP2c9-inh 0.748
CYP2c9-sub 0.949
CYP2d6-inh 0.256
CYP2d6-sub 0.261
CYP3a4-inh 0.372
CYP3a4-sub 0.137
Excretion
CL 8.371
T12 0.466
Toxicity
hERG 0.043
Ames 0.007
ROA 0.05
SkinSen 0.911
Carcinogencity 0.139
EI 0.976
Respiratory 0.335
NR-Aromatase 0.018
Antiviral Prediction
Antiviral No
Prediction 0.940109
OSADHI

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