3-(Methylamino)-1-phenylpropan-1-ol

Introduction

CAS No. :	42142-52-9	MDL No. :	MFCD00674078
Formula :	C10H15NO	Boiling Point :	-
Linear Structure Formula :	C6H5CH(OH)CH2CH2NHCH3	InChI Key :	XXSDCGNHLFVSET-UHFFFAOYSA-N
M.W :	165.23	Pubchem ID :	2733989
Synonyms :		Chemical Name :	3-(Methylamino)-1-phenylpropan-1-ol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.79
TPSA :	32.26 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	4.15 mg/ml ; 0.0251 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	8.95 mg/ml ; 0.0542 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.128 mg/ml ; 0.000776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine