2-(Carbamoyloxy)-N,N,N-trimethyl-1-propanaminium Chloride

Introduction

CAS No. :	590-63-6	MDL No. :	MFCD00055224
Formula :	C7H17ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	196.68	Pubchem ID :	-
Synonyms :	Carbamyl-β-methylcholine chloride;Bethanechol (chloride);NSC 30783;(±)-Bethanechol	Chemical Name :	2-(Carbamoyloxy)-N,N,N-trimethyl-1-propanaminium Chloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.37
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.94
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	-2.82
Log Po/w (MLOGP) :	-3.05
Log Po/w (SILICOS-IT) :	-0.89
Consensus Log Po/w :	-1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	9.45 mg/ml ; 0.0481 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	6.06 mg/ml ; 0.0308 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	10.9 mg/ml ; 0.0553 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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