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

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Chemoinformaics analysis of 10-Methylicosane


Physiochemical Properties
Molecular Weight 296.583 nRot 17
Heavy Atom Molecular Weight 252.231 nRig 0
Exact Molecular Weight 296.344 nRing 0
Solubility: LogS -7.444 nHRing 0
Solubility: LogP 10.103 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 0.237
Synth 2.086
Natural Product Likeliness 0.465
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.859
Distribution
MDCK 0.00000598
BBB 0.053
PPB 0.985505
VDSS 4.063
Metabolism
FU 0.0139468
CYP1A2-inh 0.124
CYP1A2-sub 0.167
CYP2c19-inh 0.241
CYP2c19-sub 0.067
CYP2c9-inh 0.078
CYP2c9-sub 0.951
CYP2d6-inh 0.146
CYP2d6-sub 0.03
CYP3a4-inh 0.184
CYP3a4-sub 0.036
Excretion
CL 4.739
T12 0.026
Toxicity
hERG 0.248
Ames 0.006
ROA 0.017
SkinSen 0.963
Carcinogencity 0.024
EI 0.928
Respiratory 0.313
NR-Aromatase 0.037
Antiviral Prediction
Antiviral No
Prediction 0.643097
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