1391435-90-7 (S)-1-(p-Tolyl)butan-1-amine hydrochloride

Introduction

CAS No. :	1391435-90-7	MDL No. :	MFCD12757110
Formula :	C11H18ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBCFOUIIWWXJEI-MERQFXBCSA-N
M.W :	199.72	Pubchem ID :	53484760
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.47
TPSA :	26.02 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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.111 mg/ml ; 0.000554 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.071 mg/ml ; 0.000355 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0436 mg/ml ; 0.000218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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