N-((S)-1-Amino-3-(3-fluorophenyl)propan-2-yl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophen

Introduction

CAS No. :	1047645-82-8	MDL No. :	MFCD28167824
Formula :	C18H18Cl3FN4OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YFQJOPFTGMHYNV-YDALLXLXSA-N
M.W :	463.78	Pubchem ID :	46843056
Synonyms :	LAE002 hydrochloride;GSK2110183 hydrochloride;GSK2110183B;Afuresertib (hydrochloride);Afuresertib hydrochloride	Chemical Name :	N-((S)-1-Amino-3-(3-fluorophenyl)propan-2-yl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.55
TPSA :	101.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	5.12
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	5.08
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.68
Solubility :	0.00098 mg/ml ; 0.00000211 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.62
Solubility :	0.000112 mg/ml ; 0.000000242 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.01
Solubility :	0.0000454 mg/ml ; 0.0000000979 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.83

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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