1-(3,5-Dimethylphenyl)-3-(2-(trifluoromethyl)phenyl)guanidine

Introduction

CAS No. :	1430208-73-3	MDL No. :	MFCD31619254
Formula :	C16H16F3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVIJFJSZZNOTLP-UHFFFAOYSA-N
M.W :	307.31	Pubchem ID :	71543346
Synonyms :		Chemical Name :	1-(3,5-Dimethylphenyl)-3-(2-(trifluoromethyl)phenyl)guanidine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	83.1
TPSA :	47.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	5.55
Log Po/w (MLOGP) :	4.34
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	3.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0351 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0271 mg/ml ; 0.0000882 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.76
Solubility :	0.0000538 mg/ml ; 0.000000175 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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