4-(Dimethylamino)but-2-enoic acid hydrochloride

Introduction

CAS No. :	98548-81-3	MDL No. :	MFCD03695466
Formula :	C6H12ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UUHNQHFOIVLAQX-BJILWQEISA-N
M.W :	165.62	Pubchem ID :	45358758
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.11
TPSA :	40.54 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) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.39
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	-0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.21
Solubility :	267.0 mg/ml ; 1.61 mol/l
Class :	Highly soluble
Log S (Ali) :	1.04
Solubility :	1820.0 mg/ml ; 11.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.18
Solubility :	250.0 mg/ml ; 1.51 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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