(R)-1-Phenyl-3-propanolamine

Introduction

CAS No. :	170564-98-4	MDL No. :	MFCD01311791
Formula :	C9H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEQXIQNPMQTBGN-SECBINFHSA-N
M.W :	151.21	Pubchem ID :	7016858
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.89
TPSA :	46.25 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	7.72 mg/ml ; 0.0511 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	14.1 mg/ml ; 0.0931 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	0.753 mg/ml ; 0.00498 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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