Chemoinformaics analysis of (16S)-Sarpagan-17-ol


Molecular Weight 294.398 nRot 1
Heavy Atom Molecular Weight 272.222 nRig 23
Exact Molecular Weight 294.173 nRing 6
Solubility: LogS -3.136 nHRing 5
Solubility: LogP 3.024 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 3
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 49.4014
nHD 2 BPOL 24.3506
QED 0.794
Synth 5.134
Natural Product Likeliness 2.152
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.25
HIA 0.27
CACO-2 -4.946
MDCK 0.0000204
BBB 0.946
PPB 0.851515
VDSS 1.765
FU 0.119867
CYP1A2-inh 0.515
CYP1A2-sub 0.39
CYP2c19-inh 0.248
CYP2c19-sub 0.187
CYP2c9-inh 0.118
CYP2c9-sub 0.782
CYP2d6-inh 0.425
CYP2d6-sub 0.881
CYP3a4-inh 0.652
CYP3a4-sub 0.795
CL 9.175
T12 0.344
hERG 0.032
Ames 0.067
ROA 0.893
SkinSen 0.163
Carcinogencity 0.922
EI 0.046
Respiratory 0.985
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.682648