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

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Chemoinformaics analysis of 12-Pentacosene


Physiochemical Properties
Molecular Weight 350.675 nRot 21
Heavy Atom Molecular Weight 300.275 nRig 1
Exact Molecular Weight 350.391 nRing 0
Solubility: LogS -7.633 nHRing 0
Solubility: LogP 11.494 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 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 75.0897
nHD 0 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.143
Synth 1.675
Natural Product Likeliness 0.516
NR-PPAR-gamma 0.083
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -5.066
Distribution
MDCK 0.00000512
BBB 0.016
PPB 1.0045
VDSS 5.32
Metabolism
FU 0.0125054
CYP1A2-inh 0.075
CYP1A2-sub 0.144
CYP2c19-inh 0.176
CYP2c19-sub 0.053
CYP2c9-inh 0.048
CYP2c9-sub 0.97
CYP2d6-inh 0.108
CYP2d6-sub 0.043
CYP3a4-inh 0.191
CYP3a4-sub 0.018
Excretion
CL 4.468
T12 0.018
Toxicity
hERG 0.226
Ames 0.006
ROA 0.012
SkinSen 0.978
Carcinogencity 0.029
EI 0.93
Respiratory 0.071
NR-Aromatase 0.176
Antiviral Prediction
Antiviral No
Prediction 0.591914
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