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

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Chemoinformaics analysis of Heneicosane


Physiochemical Properties
Molecular Weight 296.583 nRot 18
Heavy Atom Molecular Weight 252.231 nRig 31
Exact Molecular Weight 296.344 nRing 0
Solubility: LogS -3.709 nHRing 0
Solubility: LogP 2.028 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 64.4089
nHD 0 BPOL 44.1411
Medicinal Chemistry Properties
QED 0.425
Synth 5.325
Natural Product Likeliness 2.021
NR-PPAR-gamma 0.052
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.712
HIA 0.948
CACO-2 -5.224
Distribution
MDCK 0.0000539
BBB 0.486
PPB 0.390818
VDSS 0.984
Metabolism
FU 0.642871
CYP1A2-inh 0.005
CYP1A2-sub 0.914
CYP2c19-inh 0.042
CYP2c19-sub 0.776
CYP2c9-inh 0.037
CYP2c9-sub 0.139
CYP2d6-inh 0.542
CYP2d6-sub 0.444
CYP3a4-inh 0.255
CYP3a4-sub 0.803
Excretion
CL 1.858
T12 0.015
Toxicity
hERG 0.044
Ames 0.035
ROA 0.933
SkinSen 0.02
Carcinogencity 0.919
EI 0.008
Respiratory 0.93
NR-Aromatase 0.026
Antiviral Prediction
Antiviral No
Prediction 0.65907
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