4-[2-[(1R,2R)-2-(2,5-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl

Introduction

CAS No. :	241479-67-4	MDL No. :
Formula :	C22H17F2N5OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDFOUSQFMYRUQK-RCDICMHDSA-N
M.W :	437.47	Pubchem ID :	6918485
Synonyms :	BAL-4815;RO-0094815;trade name Cresemba.;BAL-8557-002	Chemical Name :	4-[2-[(1R,2R)-2-(2,5-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrile

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.18
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.46
TPSA :	115.86 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	4.97
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	5.2
Consensus Log Po/w :	3.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.91
Solubility :	0.00536 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.000962 mg/ml ; 0.0000022 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.33
Solubility :	0.0000204 mg/ml ; 0.0000000466 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.26

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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