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

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Chemoinformaics analysis of N-Dotriacontane-D66


Physiochemical Properties
Molecular Weight 450.88 nRot 29
Heavy Atom Molecular Weight 384.352 nRig 0
Exact Molecular Weight 450.516 nRing 0
Solubility: LogS -8.221 nHRing 0
Solubility: LogP 14.749 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 98 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 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 97.4483
nHD 0 BPOL 66.2117
Medicinal Chemistry Properties
QED 0.099
Synth 1.116
Natural Product Likeliness 0.076
NR-PPAR-gamma 0.042
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.525
Distribution
MDCK 0.00000176
BBB 0.001
PPB 1.02986
VDSS 5.806
Metabolism
FU 0.00566021
CYP1A2-inh 0.022
CYP1A2-sub 0.111
CYP2c19-inh 0.087
CYP2c19-sub 0.049
CYP2c9-inh 0.009
CYP2c9-sub 0.981
CYP2d6-inh 0.019
CYP2d6-sub 0.009
CYP3a4-inh 0.108
CYP3a4-sub 0.008
Excretion
CL 4.186
T12 0.004
Toxicity
hERG 0.526
Ames 0.01
ROA 0.009
SkinSen 0.984
Carcinogencity 0.011
EI 0.922
Respiratory 0.131
NR-Aromatase 0.059
Antiviral Prediction
Antiviral No
Prediction 0.645
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