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

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Chemoinformaics analysis of 2-Triacontanone


Physiochemical Properties
Molecular Weight 436.809 nRot 27
Heavy Atom Molecular Weight 376.329 nRig 1
Exact Molecular Weight 436.464 nRing 0
Solubility: LogS -7.573 nHRing 0
Solubility: LogP 12.291 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 91 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 90.9096
nHD 0 BPOL 61.0604
Medicinal Chemistry Properties
QED 0.117
Synth 1.71
Natural Product Likeliness 0.233
NR-PPAR-gamma 0.171
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -5.322
Distribution
MDCK 0.00000306
BBB 0.003
PPB 0.997084
VDSS 3.976
Metabolism
FU 0.00706644
CYP1A2-inh 0.033
CYP1A2-sub 0.132
CYP2c19-inh 0.103
CYP2c19-sub 0.05
CYP2c9-inh 0.018
CYP2c9-sub 0.984
CYP2d6-inh 0.044
CYP2d6-sub 0.03
CYP3a4-inh 0.135
CYP3a4-sub 0.013
Excretion
CL 4.16
T12 0.019
Toxicity
hERG 0.639
Ames 0.006
ROA 0.007
SkinSen 0.975
Carcinogencity 0.017
EI 0.91
Respiratory 0.57
NR-Aromatase 0.055
Antiviral Prediction
Antiviral No
Prediction 0.781
OSADHI

A database of all the medicinal plants having PAN India presence.
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