(S)-4-(5-Chloro-2-(isopropylamino)pyridin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-c

Introduction

CAS No. :	1956366-10-1	MDL No. :	MFCD22543853
Formula :	C21H23Cl3N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKGYQCPFBWFTHM-FSRHSHDFSA-N
M.W :	469.79	Pubchem ID :	71584481
Synonyms :		Chemical Name :	(S)-4-(5-Chloro-2-(isopropylamino)pyridin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	4.0
Molar Refractivity :	123.38
TPSA :	90.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.9
Log Po/w (WLOGP) :	4.95
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.73
Solubility :	0.000873 mg/ml ; 0.00000186 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.53
Solubility :	0.00014 mg/ml ; 0.000000297 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.15
Solubility :	0.00000336 mg/ml ; 0.0000000071 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.66

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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