Chemoinformaics analysis of Psychotrine dihydrogen oxalate


Molecular Weight 554.64 nRot 6
Heavy Atom Molecular Weight 516.336 nRig 27
Exact Molecular Weight 554.263 nRing 5
Solubility: LogS -4.42 nHRing 3
Solubility: LogP 4.715 No. of Aliphatic Rings 3
Acid Count 2 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 78 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 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 84.0541
nHD 3 BPOL 47.9159
QED 0.665
Synth 3.889
Natural Product Likeliness 1.104
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.992
Pgp-sub 0.998
HIA 0.003
CACO-2 -5.553
MDCK 0.0000175
BBB 0.822
PPB 0.887623
VDSS 1.693
FU 0.0486356
CYP1A2-inh 0.091
CYP1A2-sub 0.947
CYP2c19-inh 0.061
CYP2c19-sub 0.929
CYP2c9-inh 0.035
CYP2c9-sub 0.435
CYP2d6-inh 0.737
CYP2d6-sub 0.932
CYP3a4-inh 0.111
CYP3a4-sub 0.928
CL 10.815
T12 0.587
hERG 0.939
Ames 0.029
ROA 0.409
SkinSen 0.82
Carcinogencity 0.032
EI 0.011
Respiratory 0.837
NR-Aromatase 0.496
Antiviral Yes
Prediction 0.843134