(S)-Methyl 3-amino-3-(o-tolyl)propanoate hydrochloride

Introduction

CAS No. :	1245606-66-9	MDL No. :	MFCD12911022
Formula :	C11H16ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBXKCKSYKCXPGO-PPHPATTJSA-N
M.W :	229.70	Pubchem ID :	137346980
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.75
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.853 mg/ml ; 0.00371 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.697 mg/ml ; 0.00304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.253 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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