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

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Chemoinformaics analysis of Dehassiline


Physiochemical Properties
Molecular Weight 329.396 nRot 4
Heavy Atom Molecular Weight 306.212 nRig 17
Exact Molecular Weight 329.163 nRing 3
Solubility: LogS -1.964 nHRing 1
Solubility: LogP 2.258 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 51.3742
nHD 2 BPOL 28.2558
Medicinal Chemistry Properties
QED 0.903
Synth 2.862
Natural Product Likeliness 1.271
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.029
Pgp-sub 0.986
HIA 0.01
CACO-2 -4.813
Distribution
MDCK 0.0000157
BBB 0.926
PPB 0.626862
VDSS 1.928
Metabolism
FU 0.219333
CYP1A2-inh 0.455
CYP1A2-sub 0.962
CYP2c19-inh 0.174
CYP2c19-sub 0.882
CYP2c9-inh 0.019
CYP2c9-sub 0.828
CYP2d6-inh 0.639
CYP2d6-sub 0.943
CYP3a4-inh 0.041
CYP3a4-sub 0.86
Excretion
CL 15.565
T12 0.871
Toxicity
hERG 0.242
Ames 0.108
ROA 0.663
SkinSen 0.924
Carcinogencity 0.115
EI 0.018
Respiratory 0.927
NR-Aromatase 0.024
Antiviral Prediction
Antiviral Yes
Prediction 0.527833
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