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

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Chemoinformaics analysis of Daphneolone


Physiochemical Properties
Molecular Weight 270.328 nRot 6
Heavy Atom Molecular Weight 252.184 nRig 13
Exact Molecular Weight 270.126 nRing 2
Solubility: LogS -3.859 nHRing 0
Solubility: LogP 2.696 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 42.7983
nHD 2 BPOL 18.9257
Medicinal Chemistry Properties
QED 0.793
Synth 2.253
Natural Product Likeliness 0.61
NR-PPAR-gamma 0.459
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.22
HIA 0.144
CACO-2 -4.573
Distribution
MDCK 0.0000135
BBB 0.184
PPB 0.930602
VDSS 0.586
Metabolism
FU 0.0567085
CYP1A2-inh 0.856
CYP1A2-sub 0.126
CYP2c19-inh 0.931
CYP2c19-sub 0.09
CYP2c9-inh 0.745
CYP2c9-sub 0.787
CYP2d6-inh 0.147
CYP2d6-sub 0.413
CYP3a4-inh 0.072
CYP3a4-sub 0.314
Excretion
CL 14.172
T12 0.865
Toxicity
hERG 0.08
Ames 0.077
ROA 0.169
SkinSen 0.558
Carcinogencity 0.357
EI 0.917
Respiratory 0.058
NR-Aromatase 0.08
Antiviral Prediction
Antiviral No
Prediction 0.684796
OSADHI

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