Chemoinformaics analysis of N-formylchonemorphine


Molecular Weight 374.613 nRot 4
Heavy Atom Molecular Weight 332.277 nRig 21
Exact Molecular Weight 374.33 nRing 4
Solubility: LogS -2.973 nHRing 0
Solubility: LogP 5.113 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 71.0873
nHD 1 BPOL 45.2827
QED 0.723
Synth 4.549
Natural Product Likeliness 2.139
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.993
Pgp-sub 0.851
HIA 0.053
CACO-2 -4.774
MDCK 0.0000114
BBB 0.528
PPB 0.459442
VDSS 1.478
FU 0.439828
CYP1A2-inh 0.264
CYP1A2-sub 0.342
CYP2c19-inh 0.107
CYP2c19-sub 0.95
CYP2c9-inh 0.105
CYP2c9-sub 0.06
CYP2d6-inh 0.646
CYP2d6-sub 0.915
CYP3a4-inh 0.903
CYP3a4-sub 0.591
CL 12.522
T12 0.094
hERG 0.767
Ames 0.21
ROA 0.676
SkinSen 0.963
Carcinogencity 0.508
EI 0.045
Respiratory 0.938
NR-Aromatase 0.002
Antiviral No
Prediction 0.642447