Chemoinformaics analysis of N,N-Dimethylpsychosine


Molecular Weight 939.146 nRot 14
Heavy Atom Molecular Weight 860.522 nRig 41
Exact Molecular Weight 938.524 nRing 7
Solubility: LogS -4.766 nHRing 3
Solubility: LogP 3.173 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 144 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 66 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 3
No. of Carbon atom 49 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 17 No. of Arom Bond 0
nHA 17 APOL 147.474
nHD 3 BPOL 99.9501
QED 0.163
Synth 6.433
Natural Product Likeliness 2.222
NR-PPAR-gamma 0.011
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.629
HIA 0.033
CACO-2 -4.957
MDCK 0.000138976
BBB 0.018
PPB 0.587317
VDSS 0.625
FU 0.0669401
CYP1A2-inh 0
CYP1A2-sub 0.094
CYP2c19-inh 0.001
CYP2c19-sub 0.746
CYP2c9-inh 0.003
CYP2c9-sub 0.01
CYP2d6-inh 0.014
CYP2d6-sub 0.101
CYP3a4-inh 0.149
CYP3a4-sub 0.848
CL 12.65
T12 0.008
hERG 0.049
Ames 0.294
ROA 0.999
SkinSen 0.006
Carcinogencity 0.111
EI 0.002
Respiratory 0.021
NR-Aromatase 0.748
Antiviral Yes
Prediction 0.843611