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

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Chemoinformaics analysis of keto alcohol


Physiochemical Properties
Molecular Weight 841.4 nRot 45
Heavy Atom Molecular Weight 740.6 nRig 7
Exact Molecular Weight 840.757 nRing 0
Solubility: LogS 0.649 nHRing 0
Solubility: LogP 12.907 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 160 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 60 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 100 No. of Saturated Hetero Cycles 0
No. of Carbon atom 55 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 162.539
nHD 3 BPOL 99.4527
Medicinal Chemistry Properties
QED 0.049
Synth 4.044
Natural Product Likeliness 0.777
NR-PPAR-gamma 0.061
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.428
CACO-2 -5.277
Distribution
MDCK 0.0000222
BBB 0.001
PPB 1.12097
VDSS 6.671
Metabolism
FU 0.000755075
CYP1A2-inh 0.006
CYP1A2-sub 0.13
CYP2c19-inh 0.045
CYP2c19-sub 0.041
CYP2c9-inh 0.01
CYP2c9-sub 0.995
CYP2d6-inh 0.036
CYP2d6-sub 0.966
CYP3a4-inh 0.193
CYP3a4-sub 0.029
Excretion
CL 2.904
T12 0.84
Toxicity
hERG 0.377
Ames 0.059
ROA 0.012
SkinSen 0.994
Carcinogencity 0.027
EI 0.624
Respiratory 0.927
NR-Aromatase 0.14
Antiviral Prediction
Antiviral Yes
Prediction 0.617595
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A database of all the medicinal plants having PAN India presence.
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