Chemoinformaics analysis of 6alpha-Hydroxycrinine


Molecular Weight 287.315 nRot 0
Heavy Atom Molecular Weight 270.179 nRig 23
Exact Molecular Weight 287.116 nRing 5
Solubility: LogS -2.048 nHRing 3
Solubility: LogP 0.469 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 42.3635
nHD 2 BPOL 22.2365
QED 0.699
Synth 5.184
Natural Product Likeliness 2.542
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.995
HIA 0.007
CACO-2 -5.362
MDCK 0.0000102
BBB 0.887
PPB 0.475609
VDSS 1.917
FU 0.592703
CYP1A2-inh 0.218
CYP1A2-sub 0.611
CYP2c19-inh 0.16
CYP2c19-sub 0.833
CYP2c9-inh 0.048
CYP2c9-sub 0.618
CYP2d6-inh 0.495
CYP2d6-sub 0.542
CYP3a4-inh 0.64
CYP3a4-sub 0.735
CL 4.794
T12 0.553
hERG 0.05
Ames 0.183
ROA 0.523
SkinSen 0.183
Carcinogencity 0.413
EI 0.011
Respiratory 0.916
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.722145