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

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Chemoinformaics analysis of 5,6-Dehydrokawain


Physiochemical Properties
Molecular Weight 228.247 nRot 3
Heavy Atom Molecular Weight 216.151 nRig 14
Exact Molecular Weight 228.079 nRing 2
Solubility: LogS -3.677 nHRing 1
Solubility: LogP 2.596 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 33.7875
nHD 0 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.81
Synth 2.133
Natural Product Likeliness 0.606
NR-PPAR-gamma 0.028
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.992
Pgp-sub 0.015
HIA 0.014
CACO-2 -4.775
Distribution
MDCK 0.0000138
BBB 0.224
PPB 0.950835
VDSS 0.614
Metabolism
FU 0.0329024
CYP1A2-inh 0.984
CYP1A2-sub 0.936
CYP2c19-inh 0.852
CYP2c19-sub 0.075
CYP2c9-inh 0.312
CYP2c9-sub 0.903
CYP2d6-inh 0.122
CYP2d6-sub 0.88
CYP3a4-inh 0.203
CYP3a4-sub 0.268
Excretion
CL 9.192
T12 0.53
Toxicity
hERG 0.288
Ames 0.12
ROA 0.047
SkinSen 0.443
Carcinogencity 0.68
EI 0.987
Respiratory 0.103
NR-Aromatase 0.096
Antiviral Prediction
Antiviral No
Prediction 0.765479
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