1142945-81-0 1-(4-(2-(Pyrrolidin-1-yl)ethoxy)phenyl)guanidine 2,2,2-trifluoroacetate

Introduction

CAS No. :	1142945-81-0	MDL No. :	MFCD28986189
Formula :	C15H21F3N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BEMVIYCFAUZMSV-UHFFFAOYSA-N
M.W :	362.35	Pubchem ID :	91844880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	90.96
TPSA :	111.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	8.33 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	8.56 mg/ml ; 0.0236 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.237 mg/ml ; 0.000655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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

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