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

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Chemoinformaics analysis of Coriandrone D


Physiochemical Properties
Molecular Weight 327.424 nRot 0
Heavy Atom Molecular Weight 302.224 nRig 27
Exact Molecular Weight 327.183 nRing 9
Solubility: LogS -2.439 nHRing 3
Solubility: LogP 1.06 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 6
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 9 No. Saturated Carbocycles 6
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 3
No. of Carbon atom 20 No. of Saturated Rings 9
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 53.5758
nHD 2 BPOL 27.6582
Medicinal Chemistry Properties
QED 0.651
Synth 3.936
Natural Product Likeliness 3.447
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.05
HIA 0.889
CACO-2 -5.425
Distribution
MDCK 0.0000251
BBB 0.248
PPB 0.356553
VDSS 1.475
Metabolism
FU 0.618841
CYP1A2-inh 0.005
CYP1A2-sub 0.282
CYP2c19-inh 0.014
CYP2c19-sub 0.719
CYP2c9-inh 0.006
CYP2c9-sub 0.126
CYP2d6-inh 0.013
CYP2d6-sub 0.703
CYP3a4-inh 0.04
CYP3a4-sub 0.203
Excretion
CL 12.34
T12 0.118
Toxicity
hERG 0.005
Ames 0.012
ROA 0.944
SkinSen 0.004
Carcinogencity 0.235
EI 0.006
Respiratory 0.967
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.635598
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