Chemoinformaics analysis of cis-4,10-epoxy-Amorphane


Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 222.198 nRing 4
Solubility: LogS -4.614 nHRing 2
Solubility: LogP 4.648 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 0 BPOL 27.8194
QED 0.651
Synth 5.455
Natural Product Likeliness 3.101
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0
HIA 0.002
CACO-2 -4.528
MDCK 0.000022
BBB 0.224
PPB 0.949173
VDSS 1.334
FU 0.0394659
CYP1A2-inh 0.117
CYP1A2-sub 0.736
CYP2c19-inh 0.109
CYP2c19-sub 0.961
CYP2c9-inh 0.239
CYP2c9-sub 0.141
CYP2d6-inh 0.015
CYP2d6-sub 0.496
CYP3a4-inh 0.547
CYP3a4-sub 0.744
CL 18.213
T12 0.195
hERG 0.045
Ames 0.012
ROA 0.039
SkinSen 0.31
Carcinogencity 0.244
EI 0.46
Respiratory 0.861
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.872603