Chemoinformaics analysis of (+)-ISOTYLOCREBRINE


Molecular Weight 393.483 nRot 4
Heavy Atom Molecular Weight 366.267 nRig 25
Exact Molecular Weight 393.194 nRing 5
Solubility: LogS -3.662 nHRing 2
Solubility: LogP 4.088 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 5 APOL 62.3914
nHD 0 BPOL 35.7406
QED 0.608
Synth 3.021
Natural Product Likeliness 0.687
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.911
Pgp-sub 0.959
HIA 0.002
CACO-2 -5.032
MDCK 0.0000284
BBB 0.951
PPB 0.747223
VDSS 1.316
FU 0.117992
CYP1A2-inh 0.347
CYP1A2-sub 0.986
CYP2c19-inh 0.074
CYP2c19-sub 0.946
CYP2c9-inh 0.006
CYP2c9-sub 0.816
CYP2d6-inh 0.912
CYP2d6-sub 0.93
CYP3a4-inh 0.053
CYP3a4-sub 0.922
CL 9.558
T12 0.395
hERG 0.822
Ames 0.568
ROA 0.892
SkinSen 0.932
Carcinogencity 0.117
EI 0.014
Respiratory 0.964
NR-Aromatase 0.732
Antiviral Yes
Prediction 0.707031