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

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Chemoinformaics analysis of DOTETRACONTANE


Physiochemical Properties
Molecular Weight 591.15 nRot 39
Heavy Atom Molecular Weight 504.462 nRig 0
Exact Molecular Weight 590.673 nRing 0
Solubility: LogS -8.843 nHRing 0
Solubility: LogP 18.689 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 128 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 86 No. of Saturated Hetero Cycles 0
No. of Carbon atom 42 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 127.484
nHD 0 BPOL 86.2758
Medicinal Chemistry Properties
QED 0.062
Synth 1.258
Natural Product Likeliness 0.058
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -5.861
Distribution
MDCK 0.000000342
BBB 0
PPB 1.09595
VDSS 7.154
Metabolism
FU 0.00277338
CYP1A2-inh 0.006
CYP1A2-sub 0.078
CYP2c19-inh 0.048
CYP2c19-sub 0.042
CYP2c9-inh 0.002
CYP2c9-sub 0.99
CYP2d6-inh 0.002
CYP2d6-sub 0.003
CYP3a4-inh 0.053
CYP3a4-sub 0.003
Excretion
CL 3.897
T12 0.001
Toxicity
hERG 0.573
Ames 0.011
ROA 0.004
SkinSen 0.992
Carcinogencity 0.005
EI 0.919
Respiratory 0.069
NR-Aromatase 0.021
Antiviral Prediction
Antiviral No
Prediction 0.549149
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A database of all the medicinal plants having PAN India presence.
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