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

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Chemoinformaics analysis of Droserone


Physiochemical Properties
Molecular Weight 204.181 nRot 0
Heavy Atom Molecular Weight 196.117 nRig 14
Exact Molecular Weight 204.042 nRing 2
Solubility: LogS -3.828 nHRing 0
Solubility: LogP 1.836 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 26.9123
nHD 2 BPOL 9.76166
Medicinal Chemistry Properties
QED 0.505
Synth 2.998
Natural Product Likeliness 1.183
NR-PPAR-gamma 0.711
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.648
Distribution
MDCK 0.0000236
BBB 0.248
PPB 0.956763
VDSS 0.439
Metabolism
FU 0.014455
CYP1A2-inh 0.939
CYP1A2-sub 0.529
CYP2c19-inh 0.179
CYP2c19-sub 0.066
CYP2c9-inh 0.32
CYP2c9-sub 0.597
CYP2d6-inh 0.462
CYP2d6-sub 0.237
CYP3a4-inh 0.312
CYP3a4-sub 0.173
Excretion
CL 1.718
T12 0.323
Toxicity
hERG 0.011
Ames 0.791
ROA 0.138
SkinSen 0.546
Carcinogencity 0.516
EI 0.689
Respiratory 0.233
NR-Aromatase 0.049
Antiviral Prediction
Antiviral No
Prediction 0.672009
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