Methyl 3-amino-3-(3-methoxyphenyl)propanoate hydrochloride

Introduction

CAS No. :	1269634-11-8	MDL No. :	MFCD06740363
Formula :	C11H16ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NVKLERNXNLLGLM-UHFFFAOYSA-N
M.W :	245.70	Pubchem ID :	44630880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.28
TPSA :	61.55 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.55 mg/ml ; 0.00632 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	1.21 mg/ml ; 0.00493 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.488 mg/ml ; 0.00199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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