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

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Chemoinformaics analysis of Dehydroionene


Physiochemical Properties
Molecular Weight 174.287 nRot 2
Heavy Atom Molecular Weight 156.143 nRig 8
Exact Molecular Weight 174.141 nRing 1
Solubility: LogS -4.674 nHRing 0
Solubility: LogP 4.501 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 0 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 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 33.7123
nHD 0 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.554
Synth 3.563
Natural Product Likeliness 2.832
NR-PPAR-gamma 0.573
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.152
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.557
Distribution
MDCK 0.000015
BBB 0.201
PPB 0.885986
VDSS 2.153
Metabolism
FU 0.131958
CYP1A2-inh 0.615
CYP1A2-sub 0.908
CYP2c19-inh 0.318
CYP2c19-sub 0.911
CYP2c9-inh 0.055
CYP2c9-sub 0.96
CYP2d6-inh 0.899
CYP2d6-sub 0.934
CYP3a4-inh 0.067
CYP3a4-sub 0.277
Excretion
CL 2.403
T12 0.3
Toxicity
hERG 0.011
Ames 0.033
ROA 0.27
SkinSen 0.926
Carcinogencity 0.876
EI 0.957
Respiratory 0.97
NR-Aromatase 0.319
Antiviral Prediction
Antiviral No
Prediction 0.683118
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