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

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Chemoinformaics analysis of 9-Tricosene, (Z)-


Physiochemical Properties
Molecular Weight 322.621 nRot 19
Heavy Atom Molecular Weight 276.253 nRig 1
Exact Molecular Weight 322.36 nRing 0
Solubility: LogS -4.812 nHRing 0
Solubility: LogP 9.911 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 69.0825
nHD 0 BPOL 46.1475
Medicinal Chemistry Properties
QED 0.164
Synth 1.69
Natural Product Likeliness 0.561
NR-PPAR-gamma 0.063
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.011
CACO-2 -5.032
Distribution
MDCK 0.0000102
BBB 0.021
PPB 1.0005
VDSS 5.206
Metabolism
FU 0.00866833
CYP1A2-inh 0.08
CYP1A2-sub 0.169
CYP2c19-inh 0.206
CYP2c19-sub 0.061
CYP2c9-inh 0.057
CYP2c9-sub 0.968
CYP2d6-inh 0.321
CYP2d6-sub 0.131
CYP3a4-inh 0.226
CYP3a4-sub 0.035
Excretion
CL 4.053
T12 0.165
Toxicity
hERG 0.591
Ames 0.023
ROA 0.026
SkinSen 0.973
Carcinogencity 0.029
EI 0.967
Respiratory 0.425
NR-Aromatase 0.12
Antiviral Prediction
Antiviral No
Prediction 0.773797
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A database of all the medicinal plants having PAN India presence.
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