Chemoinformaics analysis of 18-Beta-hydroxy-3-epi-alpha-yohimbine


Molecular Weight 370.449 nRot 1
Heavy Atom Molecular Weight 344.241 nRig 26
Exact Molecular Weight 370.189 nRing 5
Solubility: LogS -2.301 nHRing 3
Solubility: LogP 2.131 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 5 APOL 57.8146
nHD 3 BPOL 30.9674
QED 0.664
Synth 4.108
Natural Product Likeliness 1.22
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.022
Pgp-sub 0.997
HIA 0.009
CACO-2 -5.687
MDCK 0.0000113
BBB 0.478
PPB 0.64766
VDSS 1.552
FU 0.414516
CYP1A2-inh 0.323
CYP1A2-sub 0.853
CYP2c19-inh 0.039
CYP2c19-sub 0.842
CYP2c9-inh 0.016
CYP2c9-sub 0.541
CYP2d6-inh 0.038
CYP2d6-sub 0.872
CYP3a4-inh 0.046
CYP3a4-sub 0.63
CL 7.206
T12 0.832
hERG 0.726
Ames 0.033
ROA 0.489
SkinSen 0.207
Carcinogencity 0.141
EI 0.026
Respiratory 0.964
NR-Aromatase 0.004
Antiviral No
Prediction 0.590926