(S)-3-Amino-3-(4-aminophenyl)propan-1-ol dihydrochloride

Introduction

CAS No. :	1374669-67-6	MDL No. :	MFCD22377999
Formula :	C9H16Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CEIVJARVHKLYPG-WWPIYYJJSA-N
M.W :	239.14	Pubchem ID :	71741518
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	63.23
TPSA :	72.27 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 :	Yes
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.12 mg/ml ; 0.00468 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.702 mg/ml ; 0.00294 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.66 mg/ml ; 0.0111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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

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