Chemoinformaics analysis of 21-hydroxyfriedelan-3-one


Molecular Weight 442.728 nRot 1
Heavy Atom Molecular Weight 392.328 nRig 27
Exact Molecular Weight 442.381 nRing 5
Solubility: LogS -5.823 nHRing 0
Solubility: LogP 5.982 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 85.0436
nHD 1 BPOL 51.0284
QED 0.458
Synth 4.939
Natural Product Likeliness 2.713
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.031
Pgp-sub 0
HIA 0.029
CACO-2 -5.147
MDCK 0.00000664
BBB 0.632
PPB 0.97595
VDSS 1.439
FU 0.0195999
CYP1A2-inh 0.015
CYP1A2-sub 0.678
CYP2c19-inh 0.028
CYP2c19-sub 0.96
CYP2c9-inh 0.068
CYP2c9-sub 0.108
CYP2d6-inh 0.043
CYP2d6-sub 0.411
CYP3a4-inh 0.219
CYP3a4-sub 0.628
CL 19.204
T12 0.074
hERG 0.013
Ames 0.034
ROA 0.164
SkinSen 0.303
Carcinogencity 0.012
EI 0.181
Respiratory 0.872
NR-Aromatase 0.727
Antiviral No
Prediction 0.753992