2-Isopropoxy-5-methyl-4-(piperidin-4-yl)aniline dihydrochloride hydrate

Introduction

CAS No. :	1802250-63-0	MDL No. :	MFCD30609464
Formula :	C15H28Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWVUOTKWRHYMQF-UHFFFAOYSA-N
M.W :	339.30	Pubchem ID :	127255379
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	97.69
TPSA :	56.51 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 :	Yes
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0196 mg/ml ; 0.0000579 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.0109 mg/ml ; 0.000032 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0212 mg/ml ; 0.0000625 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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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