(S)-3-((2-Chloro-5-(2,2-difluoroethyl)-8-fluoro-5H-dibenzo[b,e][1,4]diazepin-11-yl)amino)-N-isopropy

Introduction

CAS No. :	1783816-74-9	MDL No. :	MFCD30723183
Formula :	C23H25ClF3N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OINGHOPGNMYCAB-INIZCTEOSA-N
M.W :	479.93	Pubchem ID :	137125241
Synonyms :		Chemical Name :	(S)-3-((2-Chloro-5-(2,2-difluoroethyl)-8-fluoro-5H-dibenzo[b,e][1,4]diazepin-11-yl)amino)-N-isopropylpyrrolidine-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	133.62
TPSA :	59.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	4.5
Log Po/w (WLOGP) :	5.17
Log Po/w (MLOGP) :	4.48
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	4.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.46
Solubility :	0.00167 mg/ml ; 0.00000349 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.48
Solubility :	0.00159 mg/ml ; 0.00000331 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.4
Solubility :	0.0000192 mg/ml ; 0.0000000401 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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