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

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Chemoinformaics analysis of 7-Triacosene


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 -7.487 nHRing 0
Solubility: LogP 10.701 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 0.09
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.953
Distribution
MDCK 0.00000577
BBB 0.028
PPB 0.995595
VDSS 5.075
Metabolism
FU 0.0138528
CYP1A2-inh 0.108
CYP1A2-sub 0.154
CYP2c19-inh 0.227
CYP2c19-sub 0.055
CYP2c9-inh 0.065
CYP2c9-sub 0.966
CYP2d6-inh 0.168
CYP2d6-sub 0.053
CYP3a4-inh 0.206
CYP3a4-sub 0.023
Excretion
CL 4.544
T12 0.026
Toxicity
hERG 0.201
Ames 0.006
ROA 0.014
SkinSen 0.974
Carcinogencity 0.034
EI 0.932
Respiratory 0.075
NR-Aromatase 0.183
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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