(S)-Benzyl 2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride

Introduction

CAS No. :	1194550-59-8	MDL No. :	MFCD29919305
Formula :	C17H20ClNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMFDSGLDMSBMLX-NTISSMGPSA-N
M.W :	369.86	Pubchem ID :	44514642
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.37
TPSA :	94.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.129 mg/ml ; 0.000348 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.049 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.00152 mg/ml ; 0.00000411 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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