CrAc intermediate 2

Introduction

CAS No. :	123066-64-8	MDL No. :	MFCD00220969
Formula :	C11H7F6N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XOXBUERZFCPKDR-UHFFFAOYSA-N
M.W :	295.18	Pubchem ID :	2740668
Synonyms :		Chemical Name :	4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)aniline

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.97
TPSA :	43.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	5.8
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0467 mg/ml ; 0.000158 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0681 mg/ml ; 0.000231 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.0137 mg/ml ; 0.0000466 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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