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

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Chemoinformaics analysis of 7-Heptacosene


Physiochemical Properties
Molecular Weight 378.729 nRot 23
Heavy Atom Molecular Weight 324.297 nRig 1
Exact Molecular Weight 378.423 nRing 0
Solubility: LogS -7.778 nHRing 0
Solubility: LogP 12.287 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 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 81.0968
nHD 0 BPOL 54.1732
Medicinal Chemistry Properties
QED 0.122
Synth 1.667
Natural Product Likeliness 0.478
NR-PPAR-gamma 0.077
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -5.129
Distribution
MDCK 0.00000447
BBB 0.008
PPB 1.01335
VDSS 5.556
Metabolism
FU 0.0106955
CYP1A2-inh 0.056
CYP1A2-sub 0.135
CYP2c19-inh 0.136
CYP2c19-sub 0.051
CYP2c9-inh 0.035
CYP2c9-sub 0.974
CYP2d6-inh 0.072
CYP2d6-sub 0.034
CYP3a4-inh 0.175
CYP3a4-sub 0.015
Excretion
CL 4.376
T12 0.012
Toxicity
hERG 0.25
Ames 0.006
ROA 0.01
SkinSen 0.981
Carcinogencity 0.025
EI 0.928
Respiratory 0.068
NR-Aromatase 0.164
Antiviral Prediction
Antiviral No
Prediction 0.630914
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