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

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Chemoinformaics analysis of Conyaegyptin


Physiochemical Properties
Molecular Weight 586.81 nRot 14
Heavy Atom Molecular Weight 532.378 nRig 20
Exact Molecular Weight 586.387 nRing 3
Solubility: LogS -5.044 nHRing 1
Solubility: LogP 6.818 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 96 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 42 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 100.071
nHD 3 BPOL 60.2492
Medicinal Chemistry Properties
QED 0.14
Synth 4.622
Natural Product Likeliness 1.756
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.263
HIA 0.005
CACO-2 -4.731
Distribution
MDCK 0.0000395
BBB 0.006
PPB 0.987333
VDSS 1.522
Metabolism
FU 0.013116
CYP1A2-inh 0.027
CYP1A2-sub 0.186
CYP2c19-inh 0.295
CYP2c19-sub 0.135
CYP2c9-inh 0.194
CYP2c9-sub 0.624
CYP2d6-inh 0.408
CYP2d6-sub 0.068
CYP3a4-inh 0.371
CYP3a4-sub 0.258
Excretion
CL 1.499
T12 0.084
Toxicity
hERG 0.383
Ames 0.009
ROA 0.004
SkinSen 0.951
Carcinogencity 0.053
EI 0.023
Respiratory 0.168
NR-Aromatase 0.844
Antiviral Prediction
Antiviral No
Prediction 0.558525
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