4-Bromo-1-tritylpyrazole

Introduction

CAS No. :	95162-14-4	MDL No. :	MFCD09907863
Formula :	C22H17BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CPENTLJGGGSVAJ-UHFFFAOYSA-N
M.W :	389.29	Pubchem ID :	10834188
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.53
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	5.7
Log Po/w (WLOGP) :	5.49
Log Po/w (MLOGP) :	4.89
Log Po/w (SILICOS-IT) :	5.01
Consensus Log Po/w :	4.93

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.26
Solubility :	0.000213 mg/ml ; 0.000000548 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.84
Solubility :	0.000562 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.79
Solubility :	0.000000628 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.85

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

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