Chemoinformaics analysis of RHYNCHOPHYLLINE-N-OXIDE


Molecular Weight 400.475 nRot 4
Heavy Atom Molecular Weight 372.251 nRig 23
Exact Molecular Weight 400.2 nRing 4
Solubility: LogS -1.501 nHRing 3
Solubility: LogP 1.823 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 61.6202
nHD 1 BPOL 35.8758
QED 0.276
Synth 5.249
Natural Product Likeliness 2.203
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.018
Pgp-sub 0.998
HIA 0.971
CACO-2 -5.336
MDCK 0.000059
BBB 0.429
PPB 0.209927
VDSS 1.303
FU 0.694319
CYP1A2-inh 0.015
CYP1A2-sub 0.644
CYP2c19-inh 0.112
CYP2c19-sub 0.892
CYP2c9-inh 0.051
CYP2c9-sub 0.391
CYP2d6-inh 0.106
CYP2d6-sub 0.436
CYP3a4-inh 0.622
CYP3a4-sub 0.925
CL 12.388
T12 0.928
hERG 0.024
Ames 0.017
ROA 0.859
SkinSen 0.17
Carcinogencity 0.927
EI 0.011
Respiratory 0.855
NR-Aromatase 0.002
Antiviral No
Prediction 0.538923