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

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Chemoinformaics analysis of 1-TETRACONTENE


Physiochemical Properties
Molecular Weight 561.08 nRot 37
Heavy Atom Molecular Weight 480.44 nRig 1
Exact Molecular Weight 560.626 nRing 0
Solubility: LogS -8.629 nHRing 0
Solubility: LogP 17.505 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 120 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 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 120.143
nHD 0 BPOL 80.2566
Medicinal Chemistry Properties
QED 0.052
Synth 1.811
Natural Product Likeliness 0.254
NR-PPAR-gamma 0.023
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -5.689
Distribution
MDCK 0.000000699
BBB 0
PPB 1.0873
VDSS 6.76
Metabolism
FU 0.00244698
CYP1A2-inh 0.01
CYP1A2-sub 0.088
CYP2c19-inh 0.06
CYP2c19-sub 0.041
CYP2c9-inh 0.003
CYP2c9-sub 0.988
CYP2d6-inh 0.005
CYP2d6-sub 0.013
CYP3a4-inh 0.091
CYP3a4-sub 0.004
Excretion
CL 3.894
T12 0.001
Toxicity
hERG 0.426
Ames 0.017
ROA 0.005
SkinSen 0.993
Carcinogencity 0.009
EI 0.925
Respiratory 0.069
NR-Aromatase 0.02
Antiviral Prediction
Antiviral No
Prediction 0.517154
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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