Chemoinformaics analysis of cis-Sesquisabinene hydrate


Molecular Weight 222.372 nRot 4
Heavy Atom Molecular Weight 196.164 nRig 8
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -4.392 nHRing 0
Solubility: LogP 4.181 No. of Aliphatic Rings 2
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 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
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 1 BPOL 26.0834
QED 0.715
Synth 4.496
Natural Product Likeliness 3.128
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.422
MDCK 0.0000187
BBB 0.451
PPB 0.958716
VDSS 1.707
FU 0.0406791
CYP1A2-inh 0.338
CYP1A2-sub 0.212
CYP2c19-inh 0.277
CYP2c19-sub 0.881
CYP2c9-inh 0.136
CYP2c9-sub 0.31
CYP2d6-inh 0.088
CYP2d6-sub 0.206
CYP3a4-inh 0.604
CYP3a4-sub 0.249
CL 12.993
T12 0.139
hERG 0.033
Ames 0.004
ROA 0.032
SkinSen 0.29
Carcinogencity 0.182
EI 0.936
Respiratory 0.264
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.782281