Chemoinformaics analysis of 1-Hydroxyrutaecarpine


Molecular Weight 303.321 nRot 0
Heavy Atom Molecular Weight 290.217 nRig 26
Exact Molecular Weight 303.101 nRing 5
Solubility: LogS -5.328 nHRing 3
Solubility: LogP 3.637 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 19
No. of Oxygen atom 2 No. of Arom Bond 21
nHA 4 APOL 43.6323
nHD 2 BPOL 17.3297
QED 0.525
Synth 2.489
Natural Product Likeliness 0.26
NR-PPAR-gamma 0.951
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.194
Pgp-sub 0.09
HIA 0.008
CACO-2 -5.204
MDCK 0.0000138
BBB 0.465
PPB 0.962403
VDSS 0.458
FU 0.0176456
CYP1A2-inh 0.981
CYP1A2-sub 0.456
CYP2c19-inh 0.782
CYP2c19-sub 0.071
CYP2c9-inh 0.786
CYP2c9-sub 0.905
CYP2d6-inh 0.805
CYP2d6-sub 0.893
CYP3a4-inh 0.619
CYP3a4-sub 0.285
CL 5.22
T12 0.42
hERG 0.023
Ames 0.795
ROA 0.162
SkinSen 0.523
Carcinogencity 0.851
EI 0.701
Respiratory 0.923
NR-Aromatase 0.78
Antiviral Yes
Prediction 0.709768