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

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Chemoinformaics analysis of Dracorhodin


Physiochemical Properties
Molecular Weight 266.296 nRot 2
Heavy Atom Molecular Weight 252.184 nRig 18
Exact Molecular Weight 266.094 nRing 3
Solubility: LogS -4.629 nHRing 1
Solubility: LogP 4.011 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 3 APOL 40.1311
nHD 0 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.709
Synth 2.193
Natural Product Likeliness 0.424
NR-PPAR-gamma 0.024
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.274
HIA 0.006
CACO-2 -4.603
Distribution
MDCK 0.0000122
BBB 0.03
PPB 0.978403
VDSS 0.476
Metabolism
FU 0.0184311
CYP1A2-inh 0.97
CYP1A2-sub 0.804
CYP2c19-inh 0.874
CYP2c19-sub 0.093
CYP2c9-inh 0.607
CYP2c9-sub 0.88
CYP2d6-inh 0.049
CYP2d6-sub 0.889
CYP3a4-inh 0.291
CYP3a4-sub 0.326
Excretion
CL 2.963
T12 0.116
Toxicity
hERG 0.118
Ames 0.371
ROA 0.136
SkinSen 0.072
Carcinogencity 0.367
EI 0.84
Respiratory 0.154
NR-Aromatase 0.877
Antiviral Prediction
Antiviral Yes
Prediction 0.75844
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