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

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Chemoinformaics analysis of (Z)-heptadec-8-ene


Physiochemical Properties
Molecular Weight 238.459 nRot 13
Heavy Atom Molecular Weight 204.187 nRig 1
Exact Molecular Weight 238.266 nRing 0
Solubility: LogS -4.242 nHRing 0
Solubility: LogP 7.481 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 51.061
nHD 0 BPOL 34.109
Medicinal Chemistry Properties
QED 0.249
Synth 1.804
Natural Product Likeliness 0.759
NR-PPAR-gamma 0.088
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.01
CACO-2 -4.802
Distribution
MDCK 0.000016
BBB 0.171
PPB 0.990627
VDSS 4.499
Metabolism
FU 0.0139517
CYP1A2-inh 0.297
CYP1A2-sub 0.212
CYP2c19-inh 0.398
CYP2c19-sub 0.097
CYP2c9-inh 0.142
CYP2c9-sub 0.952
CYP2d6-inh 0.471
CYP2d6-sub 0.382
CYP3a4-inh 0.329
CYP3a4-sub 0.069
Excretion
CL 4.228
T12 0.502
Toxicity
hERG 0.343
Ames 0.036
ROA 0.042
SkinSen 0.96
Carcinogencity 0.049
EI 0.986
Respiratory 0.535
NR-Aromatase 0.051
Antiviral Prediction
Antiviral Yes
Prediction 0.649119
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A database of all the medicinal plants having PAN India presence.
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