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

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Chemoinformaics analysis of Caswell No. 264AB


Physiochemical Properties
Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 12
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.242 nHRing 0
Solubility: LogP 5.156 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.559
Synth 4.948
Natural Product Likeliness 3.131
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.353
Distribution
MDCK 0.0000239
BBB 0.251
PPB 0.967188
VDSS 3.155
Metabolism
FU 0.0303813
CYP1A2-inh 0.797
CYP1A2-sub 0.204
CYP2c19-inh 0.295
CYP2c19-sub 0.897
CYP2c9-inh 0.432
CYP2c9-sub 0.112
CYP2d6-inh 0.032
CYP2d6-sub 0.254
CYP3a4-inh 0.493
CYP3a4-sub 0.428
Excretion
CL 14.528
T12 0.184
Toxicity
hERG 0.091
Ames 0.007
ROA 0.187
SkinSen 0.26
Carcinogencity 0.054
EI 0.73
Respiratory 0.697
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.910264
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