Chemoinformaics analysis of trans-Dihydronarciclasine


Molecular Weight 309.274 nRot 0
Heavy Atom Molecular Weight 294.154 nRig 21
Exact Molecular Weight 309.085 nRing 4
Solubility: LogS -1.109 nHRing 2
Solubility: LogP -0.231 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 40.0959
nHD 5 BPOL 19.9581
QED 0.407
Synth 4.309
Natural Product Likeliness 2.257
NR-PPAR-gamma 0.137
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.899
HIA 0.016
CACO-2 -5.762
MDCK 0.00000376
BBB 0.295
PPB 0.76144
VDSS 1.353
FU 0.322427
CYP1A2-inh 0.152
CYP1A2-sub 0.094
CYP2c19-inh 0.027
CYP2c19-sub 0.285
CYP2c9-inh 0.015
CYP2c9-sub 0.607
CYP2d6-inh 0.023
CYP2d6-sub 0.137
CYP3a4-inh 0.175
CYP3a4-sub 0.088
CL 5.478
T12 0.658
hERG 0.034
Ames 0.161
ROA 0.021
SkinSen 0.149
Carcinogencity 0.516
EI 0.012
Respiratory 0.333
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.727374