6-Isopropylpyridin-3-amine hydrochloride

Introduction

CAS No. :	1061875-23-7	MDL No. :	MFCD32062586
Formula :	C8H13ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CUMLEGOVSOWECA-UHFFFAOYSA-N
M.W :	172.66	Pubchem ID :	140119069
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.19
TPSA :	38.91 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.55
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) :	-2.59
Solubility :	0.444 mg/ml ; 0.00257 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.456 mg/ml ; 0.00264 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.601 mg/ml ; 0.00348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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

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