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

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Chemoinformaics analysis of Crinamidine


Physiochemical Properties
Molecular Weight 317.341 nRot 1
Heavy Atom Molecular Weight 298.189 nRig 25
Exact Molecular Weight 317.126 nRing 6
Solubility: LogS -3.343 nHRing 4
Solubility: LogP 1.086 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 46.1691
nHD 1 BPOL 27.7149
Medicinal Chemistry Properties
QED 0.773
Synth 5.24
Natural Product Likeliness 2.679
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.965
HIA 0.003
CACO-2 -5.353
Distribution
MDCK 0.0000234
BBB 0.992
PPB 0.224717
VDSS 2.275
Metabolism
FU 0.633136
CYP1A2-inh 0.173
CYP1A2-sub 0.879
CYP2c19-inh 0.086
CYP2c19-sub 0.848
CYP2c9-inh 0.017
CYP2c9-sub 0.617
CYP2d6-inh 0.758
CYP2d6-sub 0.697
CYP3a4-inh 0.677
CYP3a4-sub 0.702
Excretion
CL 13.086
T12 0.608
Toxicity
hERG 0.227
Ames 0.113
ROA 0.73
SkinSen 0.087
Carcinogencity 0.778
EI 0.011
Respiratory 0.941
NR-Aromatase 0.207
Antiviral Prediction
Antiviral Yes
Prediction 0.645482
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