Chemoinformaics analysis of O-METHYLPSYCHOTRINE-SULFATE


Molecular Weight 576.712 nRot 7
Heavy Atom Molecular Weight 536.392 nRig 27
Exact Molecular Weight 576.251 nRing 5
Solubility: LogS -3.842 nHRing 3
Solubility: LogP 4.46 No. of Aliphatic Rings 3
Acid Count 2 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 86.6177
nHD 2 BPOL 56.5783
QED 0.554
Synth 3.809
Natural Product Likeliness 0.845
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0.986
HIA 0.003
CACO-2 -5.306
MDCK 0.0000194
BBB 0.8
PPB 0.854582
VDSS 1.62
FU 0.0352625
CYP1A2-inh 0.045
CYP1A2-sub 0.956
CYP2c19-inh 0.041
CYP2c19-sub 0.962
CYP2c9-inh 0.016
CYP2c9-sub 0.438
CYP2d6-inh 0.517
CYP2d6-sub 0.948
CYP3a4-inh 0.136
CYP3a4-sub 0.935
CL 9.718
T12 0.353
hERG 0.965
Ames 0.038
ROA 0.219
SkinSen 0.22
Carcinogencity 0.029
EI 0.008
Respiratory 0.832
NR-Aromatase 0.241
Antiviral Yes
Prediction 0.733742