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

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Chemoinformaics analysis of Durmillone


Physiochemical Properties
Molecular Weight 378.38 nRot 2
Heavy Atom Molecular Weight 360.236 nRig 27
Exact Molecular Weight 378.11 nRing 5
Solubility: LogS -4.846 nHRing 3
Solubility: LogP 4.498 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 53.5543
nHD 0 BPOL 27.6057
Medicinal Chemistry Properties
QED 0.659
Synth 2.872
Natural Product Likeliness 1.7
NR-PPAR-gamma 0.173
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0
HIA 0.004
CACO-2 -4.839
Distribution
MDCK 0.0000241
BBB 0.023
PPB 0.967832
VDSS 0.402
Metabolism
FU 0.0385878
CYP1A2-inh 0.85
CYP1A2-sub 0.27
CYP2c19-inh 0.961
CYP2c19-sub 0.1
CYP2c9-inh 0.905
CYP2c9-sub 0.897
CYP2d6-inh 0.854
CYP2d6-sub 0.826
CYP3a4-inh 0.928
CYP3a4-sub 0.19
Excretion
CL 7.305
T12 0.164
Toxicity
hERG 0.033
Ames 0.083
ROA 0.836
SkinSen 0.163
Carcinogencity 0.914
EI 0.016
Respiratory 0.886
NR-Aromatase 0.811
Antiviral Prediction
Antiviral Yes
Prediction 0.732677
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