2-(4-Iodo-1H-pyrazol-1-yl)-N,N-dimethylethanamine

Introduction

CAS No. :	879488-19-4	MDL No. :	MFCD20327591
Formula :	C7H12IN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAFQTDKYYROHMA-UHFFFAOYSA-N
M.W :	265.10	Pubchem ID :	64431198
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.52
TPSA :	21.06 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.84 mg/ml ; 0.00696 mol/l
Class :	Soluble
Log S (Ali) :	-0.88
Solubility :	35.3 mg/ml ; 0.133 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.38 mg/ml ; 0.00522 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

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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