Chemoinformaics analysis of Isorhynchophylline


Molecular Weight 384.476 nRot 4
Heavy Atom Molecular Weight 356.252 nRig 23
Exact Molecular Weight 384.205 nRing 4
Solubility: LogS -3.918 nHRing 3
Solubility: LogP 2.93 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 6 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 4 No. of Arom Bond 6
nHA 5 APOL 60.8182
nHD 1 BPOL 35.5778
QED 0.491
Synth 4.656
Natural Product Likeliness 1.881
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.558
Pgp-sub 0.507
HIA 0.005
CACO-2 -4.579
MDCK 0.0000281
BBB 0.994
PPB 0.537252
VDSS 1.134
FU 0.361895
CYP1A2-inh 0.109
CYP1A2-sub 0.765
CYP2c19-inh 0.632
CYP2c19-sub 0.948
CYP2c9-inh 0.657
CYP2c9-sub 0.097
CYP2d6-inh 0.918
CYP2d6-sub 0.638
CYP3a4-inh 0.916
CYP3a4-sub 0.922
CL 11.123
T12 0.261
hERG 0.756
Ames 0.289
ROA 0.934
SkinSen 0.779
Carcinogencity 0.933
EI 0.01
Respiratory 0.961
NR-Aromatase 0.213
Antiviral No
Prediction 0.61354