Chemoinformaics analysis of 9BETA-HYDROXY-9-HYDRO-16-DEHYDRO-12-METHOXYIBOGAMINE-18-CARBOXYLIC ACID METHYL ESTER


Molecular Weight 384.476 nRot 3
Heavy Atom Molecular Weight 356.252 nRig 24
Exact Molecular Weight 384.205 nRing 6
Solubility: LogS -4.293 nHRing 4
Solubility: LogP 2.16 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 56 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 3
No. of Carbon atom 22 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 6 APOL 60.8182
nHD 1 BPOL 35.2798
QED 0.812
Synth 5.554
Natural Product Likeliness 1.982
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.442
Pgp-sub 0.103
HIA 0.021
CACO-2 -4.849
MDCK 0.0000248
BBB 0.891
PPB 0.672519
VDSS 2.878
FU 0.241827
CYP1A2-inh 0.043
CYP1A2-sub 0.89
CYP2c19-inh 0.254
CYP2c19-sub 0.939
CYP2c9-inh 0.153
CYP2c9-sub 0.24
CYP2d6-inh 0.713
CYP2d6-sub 0.909
CYP3a4-inh 0.637
CYP3a4-sub 0.904
CL 7.704
T12 0.123
hERG 0.022
Ames 0.335
ROA 0.926
SkinSen 0.032
Carcinogencity 0.957
EI 0.011
Respiratory 0.945
NR-Aromatase 0.851
Antiviral No
Prediction 0.635626