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

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Chemoinformaics analysis of DILLAPIOL


Physiochemical Properties
Molecular Weight 222.24 nRot 4
Heavy Atom Molecular Weight 208.128 nRig 11
Exact Molecular Weight 222.089 nRing 2
Solubility: LogS -2.884 nHRing 1
Solubility: LogP 2.501 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 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 12 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 32.5831
nHD 0 BPOL 20.9889
Medicinal Chemistry Properties
QED 0.731
Synth 2.493
Natural Product Likeliness 0.903
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.02
Pgp-sub 0
HIA 0.002
CACO-2 -4.486
Distribution
MDCK 0.0000244
BBB 0.307
PPB 0.901609
VDSS 0.972
Metabolism
FU 0.0484139
CYP1A2-inh 0.972
CYP1A2-sub 0.905
CYP2c19-inh 0.915
CYP2c19-sub 0.857
CYP2c9-inh 0.107
CYP2c9-sub 0.906
CYP2d6-inh 0.908
CYP2d6-sub 0.915
CYP3a4-inh 0.906
CYP3a4-sub 0.476
Excretion
CL 10.23
T12 0.502
Toxicity
hERG 0.038
Ames 0.037
ROA 0.028
SkinSen 0.91
Carcinogencity 0.946
EI 0.866
Respiratory 0.191
NR-Aromatase 0.158
Antiviral Prediction
Antiviral No
Prediction 0.607856
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