Chemoinformaics analysis of Spirost-25(27)-ene-1,3-diol, (1beta,3alpha,5alpha)-


Molecular Weight 430.629 nRot 0
Heavy Atom Molecular Weight 388.293 nRig 31
Exact Molecular Weight 430.308 nRing 6
Solubility: LogS -4.531 nHRing 2
Solubility: LogP 4.428 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 76.3033
nHD 2 BPOL 45.6067
QED 0.548
Synth 5.578
Natural Product Likeliness 3.606
NR-PPAR-gamma 0.067
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.104
Pgp-sub 0.941
HIA 0.004
CACO-2 -4.774
MDCK 0.0000102
BBB 0.816
PPB 0.503962
VDSS 1.656
FU 0.402256
CYP1A2-inh 0.039
CYP1A2-sub 0.75
CYP2c19-inh 0.019
CYP2c19-sub 0.8
CYP2c9-inh 0.073
CYP2c9-sub 0.022
CYP2d6-inh 0.004
CYP2d6-sub 0.323
CYP3a4-inh 0.368
CYP3a4-sub 0.286
CL 12.8
T12 0.216
hERG 0.93
Ames 0.079
ROA 0.814
SkinSen 0.949
Carcinogencity 0.806
EI 0.08
Respiratory 0.95
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.742084