Chemoinformaics analysis of 1,2-DISEHYDRONORCOCLAURINE


Molecular Weight 269.3 nRot 2
Heavy Atom Molecular Weight 254.18 nRig 17
Exact Molecular Weight 269.105 nRing 3
Solubility: LogS -2.847 nHRing 1
Solubility: LogP 2.517 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 40.2279
nHD 3 BPOL 16.1881
QED 0.733
Synth 2.553
Natural Product Likeliness 0.915
NR-PPAR-gamma 0.418
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.275
Pgp-sub 0.944
HIA 0.013
CACO-2 -4.899
MDCK 0.0000159
BBB 0.064
PPB 0.92678
VDSS 0.777
FU 0.0656727
CYP1A2-inh 0.585
CYP1A2-sub 0.599
CYP2c19-inh 0.1
CYP2c19-sub 0.062
CYP2c9-inh 0.235
CYP2c9-sub 0.663
CYP2d6-inh 0.736
CYP2d6-sub 0.878
CYP3a4-inh 0.069
CYP3a4-sub 0.336
CL 18.757
T12 0.882
hERG 0.196
Ames 0.615
ROA 0.234
SkinSen 0.949
Carcinogencity 0.156
EI 0.696
Respiratory 0.135
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.683946