Methyl 4-(1-aminocyclopropyl)benzoate hydrochloride

Introduction

CAS No. :	1014645-87-4	MDL No. :	MFCD11616336
Formula :	C11H14ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SZUAJCIGBDCCPA-UHFFFAOYSA-N
M.W :	227.69	Pubchem ID :	66824369
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.74
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.342 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.19 mg/ml ; 0.000835 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.264 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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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