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

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Chemoinformaics analysis of DILLANOL


Physiochemical Properties
Molecular Weight 308.289 nRot 1
Heavy Atom Molecular Weight 296.193 nRig 22
Exact Molecular Weight 308.068 nRing 4
Solubility: LogS -4.521 nHRing 1
Solubility: LogP 4.047 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 5 No. of Arom Bond 21
nHA 5 APOL 42.0715
nHD 2 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.415
Synth 2.356
Natural Product Likeliness 1.08
NR-PPAR-gamma 0.967
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.821
HIA 0.017
CACO-2 -4.934
Distribution
MDCK 0.000012
BBB 0.007
PPB 0.950959
VDSS 0.693
Metabolism
FU 0.0797077
CYP1A2-inh 0.983
CYP1A2-sub 0.782
CYP2c19-inh 0.808
CYP2c19-sub 0.063
CYP2c9-inh 0.675
CYP2c9-sub 0.958
CYP2d6-inh 0.773
CYP2d6-sub 0.913
CYP3a4-inh 0.446
CYP3a4-sub 0.112
Excretion
CL 4.071
T12 0.449
Toxicity
hERG 0.035
Ames 0.637
ROA 0.059
SkinSen 0.937
Carcinogencity 0.59
EI 0.977
Respiratory 0.364
NR-Aromatase 0.849
Antiviral Prediction
Antiviral Yes
Prediction 0.696936
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