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

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Chemoinformaics analysis of Carlina oxide


Physiochemical Properties
Molecular Weight 182.222 nRot 1
Heavy Atom Molecular Weight 172.142 nRig 12
Exact Molecular Weight 182.073 nRing 2
Solubility: LogS -4.318 nHRing 1
Solubility: LogP 3.766 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 11
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 1 APOL 29.1799
nHD 0 BPOL 11.7681
Medicinal Chemistry Properties
QED 0.618
Synth 2.38
Natural Product Likeliness 0.005
NR-PPAR-gamma 0.052
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.087
Distribution
MDCK 0.0000323
BBB 0.48
PPB 0.97102
VDSS 2.385
Metabolism
FU 0.00807744
CYP1A2-inh 0.949
CYP1A2-sub 0.435
CYP2c19-inh 0.96
CYP2c19-sub 0.072
CYP2c9-inh 0.905
CYP2c9-sub 0.607
CYP2d6-inh 0.044
CYP2d6-sub 0.357
CYP3a4-inh 0.284
CYP3a4-sub 0.411
Excretion
CL 11.712
T12 0.286
Toxicity
hERG 0.051
Ames 0.045
ROA 0.206
SkinSen 0.3
Carcinogencity 0.516
EI 0.989
Respiratory 0.732
NR-Aromatase 0.024
Antiviral Prediction
Antiviral No
Prediction 0.625056
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