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

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Chemoinformaics analysis of Ceroptene


Physiochemical Properties
Molecular Weight 298.338 nRot 3
Heavy Atom Molecular Weight 280.194 nRig 16
Exact Molecular Weight 298.121 nRing 2
Solubility: LogS -4.326 nHRing 0
Solubility: LogP 2.958 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 45.2703
nHD 1 BPOL 21.5297
Medicinal Chemistry Properties
QED 0.633
Synth 3.258
Natural Product Likeliness 1.141
NR-PPAR-gamma 0.967
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.201
Pgp-sub 0.113
HIA 0.006
CACO-2 -4.742
Distribution
MDCK 0.0000276
BBB 0.176
PPB 0.893696
VDSS 0.432
Metabolism
FU 0.0612226
CYP1A2-inh 0.386
CYP1A2-sub 0.645
CYP2c19-inh 0.171
CYP2c19-sub 0.866
CYP2c9-inh 0.144
CYP2c9-sub 0.498
CYP2d6-inh 0.056
CYP2d6-sub 0.118
CYP3a4-inh 0.646
CYP3a4-sub 0.588
Excretion
CL 4.379
T12 0.443
Toxicity
hERG 0.068
Ames 0.031
ROA 0.223
SkinSen 0.64
Carcinogencity 0.779
EI 0.354
Respiratory 0.956
NR-Aromatase 0.184
Antiviral Prediction
Antiviral Yes
Prediction 0.668019
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