2288710-47-2 (2-Amino-5-(3-(piperidin-1-yl)propoxy)phenyl)methanol

Introduction

CAS No. :	2288710-47-2	MDL No. :	MFCD31715177
Formula :	C15H24N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IUXSQYNJJDFENB-UHFFFAOYSA-N
M.W :	264.36	Pubchem ID :	134813674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.81
TPSA :	58.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.589 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.274 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0745 mg/ml ; 0.000282 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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