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

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Chemoinformaics analysis of cis-2-Tetradecene


Physiochemical Properties
Molecular Weight 196.378 nRot 10
Heavy Atom Molecular Weight 168.154 nRig 1
Exact Molecular Weight 196.219 nRing 0
Solubility: LogS -5.777 nHRing 0
Solubility: LogP 6.343 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 42.0502
nHD 0 BPOL 28.0898
Medicinal Chemistry Properties
QED 0.32
Synth 1.969
Natural Product Likeliness 1.147
NR-PPAR-gamma 0.045
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.695
Distribution
MDCK 0.0000173
BBB 0.499
PPB 0.981954
VDSS 3.85
Metabolism
FU 0.0234354
CYP1A2-inh 0.7
CYP1A2-sub 0.343
CYP2c19-inh 0.507
CYP2c19-sub 0.17
CYP2c9-inh 0.252
CYP2c9-sub 0.946
CYP2d6-inh 0.346
CYP2d6-sub 0.418
CYP3a4-inh 0.302
CYP3a4-sub 0.096
Excretion
CL 4.451
T12 0.488
Toxicity
hERG 0.145
Ames 0.017
ROA 0.032
SkinSen 0.95
Carcinogencity 0.049
EI 0.985
Respiratory 0.54
NR-Aromatase 0.027
Antiviral Prediction
Antiviral Yes
Prediction 0.738827
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A database of all the medicinal plants having PAN India presence.
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