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

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Chemoinformaics analysis of Conessidine


Physiochemical Properties
Molecular Weight 326.528 nRot 1
Heavy Atom Molecular Weight 292.256 nRig 24
Exact Molecular Weight 326.272 nRing 5
Solubility: LogS -4.518 nHRing 1
Solubility: LogP 4.493 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 61.611
nHD 1 BPOL 35.819
Medicinal Chemistry Properties
QED 0.699
Synth 5.362
Natural Product Likeliness 2.691
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0
HIA 0.012
CACO-2 -4.783
Distribution
MDCK 0.00000702
BBB 0.792
PPB 0.735616
VDSS 0.89
Metabolism
FU 0.184097
CYP1A2-inh 0.065
CYP1A2-sub 0.658
CYP2c19-inh 0.182
CYP2c19-sub 0.94
CYP2c9-inh 0.08
CYP2c9-sub 0.06
CYP2d6-inh 0.911
CYP2d6-sub 0.896
CYP3a4-inh 0.69
CYP3a4-sub 0.652
Excretion
CL 15.078
T12 0.035
Toxicity
hERG 0.33
Ames 0.02
ROA 0.494
SkinSen 0.028
Carcinogencity 0.335
EI 0.006
Respiratory 0.975
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.68523
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