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Chemoinformaics analysis of Brevicolline


Physiochemical Properties
Molecular Weight 265.36 nRot 1
Heavy Atom Molecular Weight 246.208 nRig 20
Exact Molecular Weight 265.158 nRing 4
Solubility: LogS -1.652 nHRing 3
Solubility: LogP 3.154 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 13
No. of Oxygen atom 0 No. of Arom Bond 15
nHA 2 APOL 44.3591
nHD 1 BPOL 22.4809
Medicinal Chemistry Properties
QED 0.726
Synth 3.002
Natural Product Likeliness 0.364
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.014
Pgp-sub 0.07
HIA 0.003
CACO-2 -4.697
Distribution
MDCK 0.0000117
BBB 0.981
PPB 0.753262
VDSS 2.984
Metabolism
FU 0.22803
CYP1A2-inh 0.917
CYP1A2-sub 0.974
CYP2c19-inh 0.219
CYP2c19-sub 0.934
CYP2c9-inh 0.019
CYP2c9-sub 0.241
CYP2d6-inh 0.895
CYP2d6-sub 0.929
CYP3a4-inh 0.072
CYP3a4-sub 0.903
Excretion
CL 6.192
T12 0.314
Toxicity
hERG 0.679
Ames 0.823
ROA 0.965
SkinSen 0.734
Carcinogencity 0.477
EI 0.024
Respiratory 0.98
NR-Aromatase 0.039
Antiviral Prediction
Antiviral Yes
Prediction 0.661957
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