Bz-RS-ISer(3-Ph)-Ome

Introduction

CAS No. :	32981-85-4	MDL No. :	MFCD00673331
Formula :	C17H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	299.32	Pubchem ID :	-
Synonyms :		Chemical Name :	Bz-RS-ISer(3-Ph)-Ome

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.79
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.379 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.183 mg/ml ; 0.00061 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.0094 mg/ml ; 0.0000314 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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