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

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Chemoinformaics analysis of dehydranone


Physiochemical Properties
Molecular Weight 168.148 nRot 1
Heavy Atom Molecular Weight 160.084 nRig 8
Exact Molecular Weight 168.042 nRing 1
Solubility: LogS -1.143 nHRing 1
Solubility: LogP 0.488 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 21.9023
nHD 0 BPOL 12.3657
Medicinal Chemistry Properties
QED 0.631
Synth 2.431
Natural Product Likeliness 0.521
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.062
HIA 0.01
CACO-2 -4.676
Distribution
MDCK 0.0000212
BBB 0.049
PPB 0.790795
VDSS 0.778
Metabolism
FU 0.301823
CYP1A2-inh 0.883
CYP1A2-sub 0.796
CYP2c19-inh 0.188
CYP2c19-sub 0.118
CYP2c9-inh 0.099
CYP2c9-sub 0.876
CYP2d6-inh 0.05
CYP2d6-sub 0.504
CYP3a4-inh 0.027
CYP3a4-sub 0.23
Excretion
CL 2.394
T12 0.624
Toxicity
hERG 0.06
Ames 0.026
ROA 0.221
SkinSen 0.442
Carcinogencity 0.084
EI 0.981
Respiratory 0.737
NR-Aromatase 0.011
Antiviral Prediction
Antiviral No
Prediction 0.908285
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