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

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Chemoinformaics analysis of delta-Guaiene


Physiochemical Properties
Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 12
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.099 nHRing 0
Solubility: LogP 5.425 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.542
Synth 3.904
Natural Product Likeliness 2.698
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.991
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.576
Distribution
MDCK 0.0000157
BBB 0.435
PPB 0.966458
VDSS 5.009
Metabolism
FU 0.0187479
CYP1A2-inh 0.665
CYP1A2-sub 0.731
CYP2c19-inh 0.317
CYP2c19-sub 0.768
CYP2c9-inh 0.308
CYP2c9-sub 0.662
CYP2d6-inh 0.02
CYP2d6-sub 0.753
CYP3a4-inh 0.412
CYP3a4-sub 0.316
Excretion
CL 8.351
T12 0.1
Toxicity
hERG 0.036
Ames 0.022
ROA 0.02
SkinSen 0.66
Carcinogencity 0.662
EI 0.98
Respiratory 0.301
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.906931
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